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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015414

Secondary Accession Numbers

HMDB15414

Metabolite Identification

Common Name

Rolitetracycline

Description

Rolitetracycline, also known as synterin or reverin, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Rolitetracycline is a very strong basic compound (based on its pKa). It is a pyrrolidinylmethyl tetracycline. In humans, rolitetracycline is involved in rolitetracycline action pathway. Rolitetracycline is only found in individuals that have used or taken this drug. LD50=262 mg/kg (I.P. in rat). Symptoms of overdose include anorexia, nausea, diarrhoea, glossitis, dysphagia, enterocolitis and inflammatory lesions (with monilial overgrowth) in the anogenital region, skin reactions such as maculopapular and erythematous rashes, exfoliative dermatitis, photosensitivity, hypersensitivity reactions such as urticaria, angioneurotic oedema, anaphylaxis, anaphyl-actoid purpura, pericarditis, and exacerbation of systemic lupus erythematosus, benign intracranial hypertension in adults disappearing on discontinuation of the medicine, haematologic abnormalities such as haemolytic anaemia, thrombocytopenia, neutropenia, and eosinophilia.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 02231215222D          
 
 40 44  0  0  1  0            999 V2000
   14.0105   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   -9.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8688   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8688  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6109   -9.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2980  -10.7680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0126  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272   -9.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   -9.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4418  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1564  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8709  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5855  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3794  -11.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8772  -10.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4049   -9.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -9.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   -8.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7547   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3255   -8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8688   -9.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4841   -8.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420   -8.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   -9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980  -11.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 21 22  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 22  1  0  0  0  0
 11 14  1  0  0  0  0
 18 27  1  6  0  0  0
 13 12  1  0  0  0  0
 27 28  1  0  0  0  0
 12  9  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  6  0  0  0
  1  2  2  0  0  0  0
  9 31  1  6  0  0  0
  2  3  1  0  0  0  0
  8 32  1  6  0  0  0
  5  6  1  0  0  0  0
  8 33  1  1  0  0  0
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  3 34  1  0  0  0  0
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  7 35  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
  9  8  1  0  0  0  0
 16 19  1  0  0  0  0
  8  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  6  2  0  0  0  0
 20 21  1  0  0  0  0
M  END

HMDB0015414
     RDKit          3D
Rolitetracycline
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.4016   -4.5362    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -3.9187    0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -4.7431   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.5478   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1928   -2.0887   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.5752   -1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.2626    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.7553    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.0389    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.0562   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.5032   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.8415   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.8719   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0876    2.6038   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1346    1.7549    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1509    3.7122   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    4.7293   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    3.9415   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.8866   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    1.6640   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    1.4398   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.0885    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3165   -0.1385    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8869   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.1223    0.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2417   -1.2453   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7159    0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0402   -4.2581   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.4198    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -5.6499    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5958   -2.7397   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.1584   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -1.7285   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.6341    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -1.1421   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2553    3.2862   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    3.9749    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    2.6057    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    3.1675   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.5134   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    1.1538   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    0.1955    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    2.5962    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    5.6257   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538    4.8758   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    3.0396   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372    0.8440   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.3798    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -0.9704    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.7774    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7066   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9278   -2.0396   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7601   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.4086    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 68  1  1
 37 69  1  0
 37 70  1  0
 38 71  1  1
M  END

 
  Mrv0541 02231215222D          
 
 40 44  0  0  1  0            999 V2000
   14.0105   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   -9.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8688   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8688  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6109   -9.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2980  -10.7680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0126  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272   -9.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4418  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1564  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8709  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5855  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3794  -11.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8772  -10.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4049   -9.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -9.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   -8.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3255   -8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8688   -9.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4841   -8.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420   -8.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   -9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980  -11.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 21 22  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 11 14  1  0  0  0  0
 18 27  1  6  0  0  0
 13 12  1  0  0  0  0
 27 28  1  0  0  0  0
 12  9  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  6  0  0  0
  1  2  2  0  0  0  0
  9 31  1  6  0  0  0
  2  3  1  0  0  0  0
  8 32  1  6  0  0  0
  5  6  1  0  0  0  0
  8 33  1  1  0  0  0
  6  7  1  0  0  0  0
  3 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  2  0  0  0  0
 13 14  1  0  0  0  0
 11 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  2  0  0  0  0
 15 16  1  0  0  0  0
 19 38  2  0  0  0  0
 16 17  2  0  0  0  0
 17 39  1  0  0  0  0
 17 18  1  0  0  0  0
 14 40  1  6  0  0  0
 18 13  1  0  0  0  0
  9  8  1  0  0  0  0
 16 19  1  0  0  0  0
  8  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  6  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015414

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

> <INCHI_KEY>
HMEYVGGHISAPJR-IAHYZSEUSA-N

> <FORMULA>
C27H33N3O8

> <MOLECULAR_WEIGHT>
527.5662

> <EXACT_MASS>
527.226765047

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05074475943957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-3.8152645379381687

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.638711469579521

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3143941061692841

> <JCHEM_PKA_STRONGEST_BASIC>
8.244273489243113

> <JCHEM_POLAR_SURFACE_AREA>
170.86999999999998

> <JCHEM_REFRACTIVITY>
139.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolitetracycline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015414
     RDKit          3D
Rolitetracycline
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.4016   -4.5362    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -3.9187    0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -4.7431   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.5478   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1928   -2.0887   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.5752   -1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.2626    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.7553    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.0389    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.0562   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.5032   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.8415   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.8719   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1377   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876    2.6038   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.1731   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8095    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -0.5787    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.6265    1.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0613   -0.6402    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.7365    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    1.7549    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.9981    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    2.2941    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    3.2398    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    2.4887   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    3.7122   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    4.7293   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    3.9415   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.8866   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    1.6640   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    1.4398   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.0885    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3165   -0.1385    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8869   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.1223    0.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2417   -1.2453   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7159    0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0402   -4.2581   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.4198    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -5.6499    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -4.6591   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -5.8204   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -4.4446   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.7397   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.1584   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -1.7285   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.6341    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -1.1421   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.8656    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    2.0522   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2862   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    3.9749    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    2.6057    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    3.1675   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.5134   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    1.1538   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    0.1955    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    2.5962    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    5.6257   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538    4.8758   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    3.0396   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372    0.8440   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.3798    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -0.9704    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.7774    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7066   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.5437    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.0396   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7601   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.4086    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
 16 12  1  0
 38 19  1  0
 36 23  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  6
  6 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 22 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  1
 37 69  1  0
 37 70  1  0
 38 71  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      26.153 -18.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.153 -20.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.487 -20.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.487 -17.740   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.821 -18.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.821 -20.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.155 -20.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.155 -17.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.488 -18.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.488 -20.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.822 -20.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.874 -17.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.156 -18.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.156 -20.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.490 -20.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.824 -20.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.824 -18.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.541 -17.792   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.158 -20.921   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      39.492 -20.152   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.826 -20.921   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      42.160 -20.152   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      43.642 -20.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.571 -19.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.689 -18.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.185 -18.606   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      35.541 -16.253   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      36.875 -15.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.208 -15.483   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      34.156 -17.254   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      31.488 -17.356   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      30.770 -16.098   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.385 -16.098   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      27.487 -22.409   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.155 -22.409   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      32.822 -22.409   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      35.490 -22.460   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      38.158 -22.460   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      38.209 -17.843   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      34.156 -21.639   0.000  0.00  0.00           O+0
CONECT    1    4    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2   34    6                                                  
CONECT    4    5    1                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7    3                                                  
CONECT    7    6   10   35                                                  
CONECT    8   32   33    9    5                                             
CONECT    9   10   12   31    8                                             
CONECT   10    9   11    7                                                  
CONECT   11   10   14   36                                                  
CONECT   12   13    9                                                       
CONECT   13   12   30   14   18                                             
CONECT   14   11   13   15   40                                             
CONECT   15   14   37   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   39   18                                                  
CONECT   18   27   17   13                                                  
CONECT   19   38   16   20                                                  
CONECT   20   19   21                                                       
CONECT   21   22   20                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   13                                                            
CONECT   31    9                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    3                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   15                                                            
CONECT   38   19                                                            
CONECT   39   17                                                            
CONECT   40   14                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0015414
HETATM    1  C1  UNL     1      -1.402  -4.536   0.630  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.094  -3.919   0.538  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.700  -4.743  -0.355  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.183  -2.548  -0.008  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.193  -2.089  -0.178  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.898  -2.575  -1.301  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.795  -1.263   0.645  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.139  -0.755   0.566  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.518   0.039   1.485  1.00  0.00           O  
HETATM   10  N2  UNL     1       4.065  -1.056  -0.429  1.00  0.00           N  
HETATM   11  C7  UNL     1       5.394  -0.503  -0.474  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.508   0.841  -0.829  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.968   1.872  -0.085  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.681   3.138  -0.668  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.088   2.604  -0.799  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.852   1.173  -1.236  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.955  -0.810   1.784  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.455  -0.579   2.907  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.516  -0.626   1.581  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.061  -0.640   2.875  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.802   0.736   1.064  1.00  0.00           C  
HETATM   22  O5  UNL     1       0.135   1.755   1.049  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.011   0.998   0.591  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.390   2.294   0.065  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.561   3.240   0.034  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.750   2.489  -0.431  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.151   3.712  -0.946  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.214   4.729  -0.965  1.00  0.00           O  
HETATM   29  C19 UNL     1      -5.416   3.942  -1.426  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.298   2.887  -1.377  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.936   1.664  -0.875  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.620   1.440  -0.381  1.00  0.00           C  
HETATM   33  C23 UNL     1      -4.331   0.089   0.144  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.316  -0.138   1.318  1.00  0.00           C  
HETATM   35  O8  UNL     1      -4.735  -0.887  -0.805  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.970  -0.122   0.620  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.242  -1.245  -0.137  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.116  -1.716   0.770  1.00  0.00           C  
HETATM   39  H1  UNL     1      -2.040  -4.258  -0.243  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.897  -4.420   1.597  1.00  0.00           H  
HETATM   41  H3  UNL     1      -1.255  -5.650   0.510  1.00  0.00           H  
HETATM   42  H4  UNL     1       1.783  -4.659  -0.132  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.442  -5.820  -0.269  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.450  -4.445  -1.394  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.596  -2.740  -1.049  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.648  -2.158  -2.190  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.814  -1.728  -1.219  1.00  0.00           H  
HETATM   48  H10 UNL     1       5.875  -0.634   0.560  1.00  0.00           H  
HETATM   49  H11 UNL     1       6.023  -1.142  -1.166  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.337   1.866   0.973  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.869   2.052  -0.166  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.255   3.286  -1.661  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.589   3.975   0.025  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.582   2.606   0.201  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.686   3.167  -1.552  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.616   0.513  -0.752  1.00  0.00           H  
HETATM   57  H19 UNL     1       6.908   1.154  -2.338  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.832   0.196   3.367  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.059   2.596   1.597  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.489   5.626  -1.336  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.754   4.876  -1.829  1.00  0.00           H  
HETATM   62  H24 UNL     1      -7.306   3.040  -1.750  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.637   0.844  -0.843  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.311  -0.380   0.901  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.989  -0.970   1.938  1.00  0.00           H  
HETATM   66  H28 UNL     1      -5.328   0.777   1.950  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.338  -0.707  -1.693  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.044  -0.544   1.679  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.928  -2.040  -0.426  1.00  0.00           H  
HETATM   70  H32 UNL     1      -1.772  -0.760  -1.016  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.650  -2.409   1.495  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4
CONECT    3   42   43   44
CONECT    4    5   38   45
CONECT    5    6    7    7
CONECT    6   46
CONECT    7    8   17
CONECT    8    9    9   10
CONECT   10   11   47
CONECT   11   12   48   49
CONECT   12   13   16
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   56   57
CONECT   17   18   18   19
CONECT   19   20   21   38
CONECT   20   58
CONECT   21   22   23   23
CONECT   22   59
CONECT   23   24   36
CONECT   24   25   25   26
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   60
CONECT   29   30   30   61
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33
CONECT   33   34   35   36
CONECT   34   64   65   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   38   69   70
CONECT   38   71
END

HMDB0015414
     RDKit          3D
Rolitetracycline
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.4016   -4.5362    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -3.9187    0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -4.7431   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -2.5478   -0.0079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1928   -2.0887   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.5752   -1.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.2626    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.7553    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    0.0389    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.0562   -0.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.5032   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    0.8415   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.8719   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1377   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876    2.6038   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.1731   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.8095    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -0.5787    2.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.6265    1.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0613   -0.6402    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.7365    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    1.7549    1.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    0.9981    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    2.2941    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    3.2398    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    2.4887   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    3.7122   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    4.7293   -0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4160    3.9415   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.8866   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358    1.6640   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    1.4398   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.0885    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3165   -0.1385    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8869   -0.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.1223    0.6203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2417   -1.2453   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -1.7159    0.7699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0402   -4.2581   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.4198    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -5.6499    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -4.6591   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -5.8204   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -4.4446   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -2.7397   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.1584   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -1.7285   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -0.6341    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -1.1421   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    1.8656    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    2.0522   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2862   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    3.9749    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    2.6057    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6858    3.1675   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    0.5134   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    1.1538   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    0.1955    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    2.5962    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    5.6257   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538    4.8758   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065    3.0396   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6372    0.8440   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -0.3798    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -0.9704    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.7774    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7066   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437   -0.5437    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.0396   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7601   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -2.4086    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  4  1  0
 16 12  1  0
 38 19  1  0
 36 23  1  0
 32 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  6
  6 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 58  1  0
 22 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  1
 37 69  1  0
 37 70  1  0
 38 71  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Pyrrolidinylmethyl)-tetracycline	ChEBI
N-(Pyrrolidinomethyl)tetracycline	ChEBI
Pyrrolidino-methyl-tetracycline	ChEBI
Reverin	ChEBI
Rolitetraciclina	ChEBI
Rolitetracyclinum	ChEBI
Synterin	ChEBI

Chemical Formula

C₂₇H₃₃N₃O₈

Average Molecular Weight

527.5662

Monoisotopic Molecular Weight

527.226765047

IUPAC Name

(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Traditional Name

rolitetracycline

CAS Registry Number

751-97-3

SMILES

[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C

InChI Identifier

InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

InChI Key

HMEYVGGHISAPJR-IAHYZSEUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Naphthacene
Tetracene
Anthracene carboxylic acid or derivatives
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary alcohol
Vinylogous acid
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Polyol
Enol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetracyclines (CHEBI:63334 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015414)
Membrane (HMDB: HMDB0015414)

Source

Exogenous

Exogenous (HMDB: HMDB0015414)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Rolitetracycline Action Pathway (PathBank: SMP0000726)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.81 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.81 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	-3.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.31	ChemAxon
pKa (Strongest Basic)	8.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	54.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.802	30932474
DeepCCS	[M+Na]+	226.125	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.5	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	219.7	32859911
AllCCS	[M+Na-2H]-	221.4	32859911
AllCCS	[M+HCOO]-	223.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.36 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4631 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.75 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	307.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	805.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	357.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1026.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	653.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	129.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1211.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	223.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	329.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	288.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rolitetracycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C	5080.2	Standard polar	33892256
Rolitetracycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C	2858.9	Standard non polar	33892256
Rolitetracycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C	4350.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rolitetracycline,1TMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4113.4	Semi standard non polar	33892256
Rolitetracycline,1TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4096.7	Semi standard non polar	33892256
Rolitetracycline,1TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4000.9	Semi standard non polar	33892256
Rolitetracycline,1TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4114.4	Semi standard non polar	33892256
Rolitetracycline,1TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4052.4	Semi standard non polar	33892256
Rolitetracycline,1TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3996.3	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4026.1	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3925.2	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3969.2	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3844.2	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4015.7	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3944.0	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #15	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3915.6	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4040.4	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3997.1	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4053.0	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3952.8	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3988.9	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4009.2	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3956.8	Semi standard non polar	33892256
Rolitetracycline,2TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3933.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4008.6	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3945.7	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3961.1	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3898.9	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3890.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3932.6	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3904.6	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3843.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3924.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3822.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3855.8	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3953.2	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3893.6	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4015.3	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3924.9	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3986.6	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4012.8	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3936.8	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3985.8	Semi standard non polar	33892256
Rolitetracycline,3TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3882.0	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3969.4	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3909.6	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3924.8	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3894.7	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3846.5	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3867.7	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #15	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3849.5	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4002.2	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3928.5	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3969.7	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3888.9	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3946.1	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3986.5	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3907.6	Semi standard non polar	33892256
Rolitetracycline,4TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3948.3	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3997.4	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	3918.0	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3955.6	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3920.8	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3938.3	Semi standard non polar	33892256
Rolitetracycline,5TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3882.6	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4325.9	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4307.5	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4268.0	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4326.8	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4315.1	Semi standard non polar	33892256
Rolitetracycline,1TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4230.4	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4457.4	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4376.0	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4403.2	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4299.3	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4443.0	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4361.9	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #15	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4352.6	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4462.9	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4435.0	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4490.1	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4383.3	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4425.3	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4424.0	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4396.1	Semi standard non polar	33892256
Rolitetracycline,2TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4364.1	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4571.6	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4545.9	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4535.2	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4488.8	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4490.2	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4509.8	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4495.3	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4450.6	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4506.7	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4421.5	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4462.7	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4532.3	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4481.6	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4601.4	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4512.0	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4564.3	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4587.7	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4521.7	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4574.2	Semi standard non polar	33892256
Rolitetracycline,3TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CN2CCCC2)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4486.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-4239220000-6c97d917c57a42060234	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TBDMS_2_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rolitetracycline GC-MS ("Rolitetracycline,2TMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 10V, Positive-QTOF	splash10-03fr-3000290000-c912c89b208cba70a91b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 20V, Positive-QTOF	splash10-01pk-9100620000-91fbdb6ffee0cfd79c75	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 40V, Positive-QTOF	splash10-059t-9005000000-6857cc4f27670b82634c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 10V, Negative-QTOF	splash10-004i-3111390000-55de8e4f714b83a0ab1e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 20V, Negative-QTOF	splash10-0fl9-7629540000-5404804f7663e0b79329	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 40V, Negative-QTOF	splash10-00di-9136200000-d6c850f5107b959a782b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 10V, Positive-QTOF	splash10-03di-1000090000-6deec75321105828ee77	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 20V, Positive-QTOF	splash10-03di-0000930000-ea074d6980ad66a17888	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 40V, Positive-QTOF	splash10-001i-9230300000-940adf85a8ccc6bc677e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 10V, Negative-QTOF	splash10-004i-0000290000-c4aaf96b7fb1ddb52894	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 20V, Negative-QTOF	splash10-0006-8106950000-f206bb17855c6e12f48d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rolitetracycline 40V, Negative-QTOF	splash10-053u-0012940000-713f06b6578b3d0cb5b6	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Rolitetracycline Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01301	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01301	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01301

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21111754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rolitetracycline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

63334

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Rolitetracycline (HMDB0015414)

MOL for HMDB0015414 (Rolitetracycline)

3D MOL for HMDB0015414 (Rolitetracycline)

3D SDF for HMDB0015414 (Rolitetracycline)

3D-SDF for HMDB0015414 (Rolitetracycline)

PDB for HMDB0015414 (Rolitetracycline)

3D PDB for HMDB0015414 (Rolitetracycline)

SMILES for HMDB0015414 (Rolitetracycline)

INCHI for HMDB0015414 (Rolitetracycline)

Structure for HMDB0015414 (Rolitetracycline)

3D Structure for HMDB0015414 (Rolitetracycline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References