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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

Detected but not Quantified

Creation Date

2021-09-11 14:28:56 UTC

Update Date

2021-10-01 22:41:32 UTC

HMDB ID

HMDB0254968

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mycobactins

Description

Mycobactins, also known as mycobactin (m), belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review a significant number of articles have been published on Mycobactins. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mycobactins is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mycobactins is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112116292D          

 42 44  0  0  0  0            999 V2000
    2.4536   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    4.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    4.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    1.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8098    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    5.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    6.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    7.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    7.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    8.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    9.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   10.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    9.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    8.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END

HMDB0254968
     RDKit          3D
Mycobactins
 79 81  0  0  0  0  0  0  0  0999 V2000
   -8.4984    4.9613   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742    4.4938   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    5.2152   -0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    6.4429   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    4.6530   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    3.8841   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2609   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.5099   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.8573   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.0602    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    0.0047    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.6205    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.3186   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -1.7158    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.1539    2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.6895    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.1354    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.5160    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -2.4629    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253   -2.8305    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -3.2615   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9696   -3.3191   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -2.9512   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -3.0072   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.1588    0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5607   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.6889    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.4249   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.0023   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.3154    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.1295   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.1113   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.8020    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -1.2635    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -2.7617    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.1733   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445   -3.1306    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -1.8074    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -0.7190    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051    0.3181    1.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -0.5565    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    0.3273    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252    3.5063   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    6.5016    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    3.9857   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    5.4706   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    3.1205   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    4.5500    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    4.0570   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    2.5905   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.8623    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    3.3203    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    2.6922   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.1762   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.8340    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.3695    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.5849    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.5218    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.0414    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.1177    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8037   -2.7819    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -3.5432   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004   -3.6623   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -3.3220   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.8710   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.3425   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.5476    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.0338    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.9737    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245   -1.0013   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -3.0458    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -3.2673   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -2.5012   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -4.2088   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -3.9846    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -3.2611    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691   -1.6037   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    1.0827    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  2  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 25 14  1  0
 41 34  1  0
 23 18  1  0
  2 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 40 79  1  0
M  END


  Mrv1652309112116292D          

 42 44  0  0  0  0            999 V2000
    2.4536   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    4.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    4.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061    2.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    1.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8098    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    5.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    5.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    6.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    7.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    7.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    8.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    9.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   10.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    9.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    8.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254968

> <DATABASE_NAME>
hmdb

> <SMILES>
ON(CCCCCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N5O10/c33-17-31(39)13-6-1-2-10-20(29-24(36)21-16-42-25(30-21)18-8-3-4-11-22(18)34)27(38)41-15-12-23(35)28-19-9-5-7-14-32(40)26(19)37/h3-4,8,11,17,19-21,34,39-40H,1-2,5-7,9-10,12-16H2,(H,28,35)(H,29,36)

> <INCHI_KEY>
HQYXQBFMMYIDEA-UHFFFAOYSA-N

> <FORMULA>
C27H37N5O10

> <MOLECULAR_WEIGHT>
591.618

> <EXACT_MASS>
591.254042411

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.38453430901751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]ethyl 7-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}heptanoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6194391753333326

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.70034115278629

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.069588593226268

> <JCHEM_PKA_STRONGEST_BASIC>
0.41130382872459287

> <JCHEM_POLAR_SURFACE_AREA>
207.39999999999998

> <JCHEM_REFRACTIVITY>
145.8037

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]ethyl 7-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254968
     RDKit          3D
Mycobactins
 79 81  0  0  0  0  0  0  0  0999 V2000
   -8.4984    4.9613   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742    4.4938   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    5.2152   -0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    6.4429   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    4.6530   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    3.8841   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2609   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.5099   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.8573   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.0602    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    0.0047    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.6205    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.3186   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -1.7158    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.1539    2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.6895    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.1354    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.5160    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -2.4629    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253   -2.8305    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -3.2615   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9696   -3.3191   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -2.9512   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -3.0072   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.1588    0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5607   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.6889    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.4249   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.0023   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.3154    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.1295   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.1113   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.8020    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -1.2635    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -2.7617    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.1733   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445   -3.1306    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -1.8074    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -0.7190    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051    0.3181    1.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -0.5565    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    0.3273    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252    3.5063   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    6.5016    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    3.9857   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    5.4706   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    3.1205   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    4.5500    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    4.0570   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    2.5905   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.8623    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    3.3203    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    2.6922   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.1762   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.8340    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.3695    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.5849    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.5218    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.0414    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.1177    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8037   -2.7819    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -3.5432   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004   -3.6623   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -3.3220   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.8710   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.3425   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.5476    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.0338    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.9737    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245   -1.0013   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -3.0458    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -3.2673   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -2.5012   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -4.2088   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -3.9846    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -3.2611    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691   -1.6037   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    1.0827    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  2  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 25 14  1  0
 41 34  1  0
 23 18  1  0
  2 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 40 79  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.580  -3.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.047  -3.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.979  -2.243   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.181  -0.717   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.500   0.077   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.357   1.611   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.944  -0.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.424  -1.922   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.053   0.609   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.684   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.204   2.531   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.793   3.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.423   4.666   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.533   5.734   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.163   7.229   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.684   7.656   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.273   8.297   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.752   7.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122   6.375   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.602   5.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.972   4.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.451   4.026   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.821   2.531   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.301   2.104   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.671   0.609   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.712   1.463   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       7.903   9.792   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.013  10.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.492  10.433   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.643  12.355   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.216  12.934   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.326  14.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.821  14.840   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.635  13.532   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.400  16.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.454  17.482   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.034  18.909   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.559  19.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.505  17.905   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.926  16.478   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.872  15.263   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.893   0.128   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   17   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   30                                                       
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0254968
HETATM    1  O1  UNL     1      -8.498   4.961  -0.316  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.474   4.494  -0.883  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.271   5.215  -0.958  1.00  0.00           N  
HETATM    4  O2  UNL     1      -6.187   6.443  -0.416  1.00  0.00           O  
HETATM    5  C2  UNL     1      -5.119   4.653  -1.614  1.00  0.00           C  
HETATM    6  C3  UNL     1      -4.318   3.884  -0.574  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.083   3.261  -1.208  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.337   2.510  -0.119  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.101   1.857  -0.658  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.412   1.060   0.458  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.249   0.005   0.913  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.356  -0.621   0.309  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.780  -0.319  -0.812  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.093  -1.716   1.024  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.723  -1.154   2.253  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.035  -1.690   2.195  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.265  -2.135   0.893  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.579  -2.516   0.408  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.705  -2.463   1.210  1.00  0.00           C  
HETATM   20  C14 UNL     1      -8.925  -2.831   0.715  1.00  0.00           C  
HETATM   21  C15 UNL     1      -9.081  -3.261  -0.583  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.970  -3.319  -1.392  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.737  -2.951  -0.902  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.607  -3.007  -1.715  1.00  0.00           O  
HETATM   25  N3  UNL     1      -4.191  -2.159   0.216  1.00  0.00           N  
HETATM   26  C18 UNL     1       0.866   0.561  -0.031  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.068  -0.689   0.005  1.00  0.00           O  
HETATM   28  O7  UNL     1       1.821   1.425  -0.516  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.070   1.002  -0.996  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.872   0.315   0.071  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.205  -0.129  -0.442  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.492   0.111  -1.649  1.00  0.00           O  
HETATM   33  N4  UNL     1       6.099  -0.802   0.431  1.00  0.00           N  
HETATM   34  C22 UNL     1       7.407  -1.264   0.009  1.00  0.00           C  
HETATM   35  C23 UNL     1       7.538  -2.762   0.121  1.00  0.00           C  
HETATM   36  C24 UNL     1       8.765  -3.173  -0.665  1.00  0.00           C  
HETATM   37  C25 UNL     1       9.944  -3.131   0.245  1.00  0.00           C  
HETATM   38  C26 UNL     1      10.676  -1.807   0.200  1.00  0.00           C  
HETATM   39  N5  UNL     1       9.885  -0.719   0.684  1.00  0.00           N  
HETATM   40  O9  UNL     1      10.605   0.318   1.167  1.00  0.00           O  
HETATM   41  C27 UNL     1       8.493  -0.557   0.737  1.00  0.00           C  
HETATM   42  O10 UNL     1       8.068   0.327   1.523  1.00  0.00           O  
HETATM   43  H1  UNL     1      -7.525   3.506  -1.326  1.00  0.00           H  
HETATM   44  H2  UNL     1      -5.437   6.502   0.207  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.389   3.986  -2.454  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.511   5.471  -2.050  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.987   3.120  -0.137  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.005   4.550   0.242  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.462   4.057  -1.623  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.436   2.591  -1.997  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.971   1.862   0.449  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.954   3.320   0.611  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.392   2.692  -0.970  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.258   1.176  -1.500  1.00  0.00           H  
HETATM   55  H13 UNL     1      -0.277   1.834   1.301  1.00  0.00           H  
HETATM   56  H14 UNL     1      -0.969  -0.369   1.896  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.435  -2.585   1.220  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.264  -1.522   3.194  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.752  -0.041   2.224  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.542  -2.118   2.227  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.804  -2.782   1.366  1.00  0.00           H  
HETATM   62  H20 UNL     1     -10.067  -3.543  -0.934  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.100  -3.662  -2.423  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.700  -3.322  -2.675  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.670   1.871  -1.333  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.944   0.342  -1.891  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.310  -0.548   0.451  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.100   1.034   0.897  1.00  0.00           H  
HETATM   69  H27 UNL     1       5.818  -0.974   1.405  1.00  0.00           H  
HETATM   70  H28 UNL     1       7.524  -1.001  -1.062  1.00  0.00           H  
HETATM   71  H29 UNL     1       7.648  -3.046   1.208  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.629  -3.267  -0.226  1.00  0.00           H  
HETATM   73  H31 UNL     1       8.953  -2.501  -1.529  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.659  -4.209  -1.066  1.00  0.00           H  
HETATM   75  H33 UNL     1      10.605  -3.985   0.050  1.00  0.00           H  
HETATM   76  H34 UNL     1       9.582  -3.261   1.296  1.00  0.00           H  
HETATM   77  H35 UNL     1      11.684  -1.887   0.654  1.00  0.00           H  
HETATM   78  H36 UNL     1      10.869  -1.604  -0.895  1.00  0.00           H  
HETATM   79  H37 UNL     1      10.465   1.083   0.520  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4    5
CONECT    4   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   26   55
CONECT   11   12   56
CONECT   12   13   13   14
CONECT   14   15   25   57
CONECT   15   16   58   59
CONECT   16   17
CONECT   17   18   25   25
CONECT   18   19   19   23
CONECT   19   20   60
CONECT   20   21   21   61
CONECT   21   22   62
CONECT   22   23   23   63
CONECT   23   24
CONECT   24   64
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   65   66
CONECT   30   31   67   68
CONECT   31   32   32   33
CONECT   33   34   69
CONECT   34   35   41   70
CONECT   35   36   71   72
CONECT   36   37   73   74
CONECT   37   38   75   76
CONECT   38   39   77   78
CONECT   39   40   41
CONECT   40   79
CONECT   41   42   42
END

HMDB0254968
     RDKit          3D
Mycobactins
 79 81  0  0  0  0  0  0  0  0999 V2000
   -8.4984    4.9613   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742    4.4938   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708    5.2152   -0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871    6.4429   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    4.6530   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    3.8841   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2609   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.5099   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    1.8573   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.0602    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    0.0047    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.6205    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.3186   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -1.7158    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.1539    2.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -1.6895    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -2.1354    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -2.5160    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7051   -2.4629    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9253   -2.8305    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -3.2615   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9696   -3.3191   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7365   -2.9512   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -3.0072   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.1588    0.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.5607   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.6889    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.4249   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.0023   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717    0.3154    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046   -0.1295   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    0.1113   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.8020    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -1.2635    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383   -2.7617    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.1733   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445   -3.1306    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -1.8074    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -0.7190    0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6051    0.3181    1.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   -0.5565    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0681    0.3273    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5252    3.5063   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4370    6.5016    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    3.9857   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    5.4706   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874    3.1205   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    4.5500    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    4.0570   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    2.5905   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.8623    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    3.3203    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    2.6922   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    1.1762   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    1.8340    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -0.3695    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.5849    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.5218    3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.0414    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420   -2.1177    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8037   -2.7819    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665   -3.5432   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004   -3.6623   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7002   -3.3220   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    1.8710   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.3425   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.5476    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    1.0338    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.9737    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245   -1.0013   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479   -3.0458    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -3.2673   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -2.5012   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -4.2088   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047   -3.9846    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -3.2611    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -1.8873    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691   -1.6037   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    1.0827    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  2  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 25 14  1  0
 41 34  1  0
 23 18  1  0
  2 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 40 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mycobactin S	HMDB
Mycobactin (m)	HMDB
Mycobactin	HMDB

Chemical Formula

C₂₇H₃₇N₅O₁₀

Average Molecular Weight

591.618

Monoisotopic Molecular Weight

591.254042411

IUPAC Name

2-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]ethyl 7-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}heptanoate

Traditional Name

2-[(1-hydroxy-2-oxoazepan-3-yl)carbamoyl]ethyl 7-(N-hydroxyformamido)-2-{[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}heptanoate

CAS Registry Number

Not Available

SMILES

ON(CCCCCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O

InChI Identifier

InChI=1S/C27H37N5O10/c33-17-31(39)13-6-1-2-10-20(29-24(36)21-16-42-25(30-21)18-8-3-4-11-22(18)34)27(38)41-15-12-23(35)28-19-9-5-7-14-32(40)26(19)37/h3-4,8,11,17,19-21,34,39-40H,1-2,5-7,9-10,12-16H2,(H,28,35)(H,29,36)

InChI Key

HQYXQBFMMYIDEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid or derivatives
Caprolactam
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Azepane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxazoline
Secondary carboxylic acid amide
Lactam
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.05	ALOGPS
logP	0.62	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.4 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	145.8 m³·mol⁻¹	ChemAxon
Polarizability	59.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.449	30932474
DeepCCS	[M-H]-	223.053	30932474
DeepCCS	[M-2H]-	255.935	30932474
DeepCCS	[M+Na]+	231.361	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.9857 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2920.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	178.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	537.1 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	648.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	151.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1193.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	567.5 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	1819.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	133.3 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	109.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mycobactins	ON(CCCCCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O	5209.4	Standard polar	33892256
Mycobactins	ON(CCCCCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O	3477.6	Standard non polar	33892256
Mycobactins	ON(CCCCCC(NC(=O)C1COC(=N1)C1=CC=CC=C1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C=O	4961.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mycobactins,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C)CO1	4571.5	Semi standard non polar	33892256
Mycobactins,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C)CO1	4498.1	Standard non polar	33892256
Mycobactins,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C)CO1	7588.9	Standard polar	33892256
Mycobactins,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)CO1	4482.8	Semi standard non polar	33892256
Mycobactins,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)CO1	4466.4	Standard non polar	33892256
Mycobactins,2TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)CO1	7660.9	Standard polar	33892256
Mycobactins,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C)C1CCCCN(O)C1=O	4420.6	Semi standard non polar	33892256
Mycobactins,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C)C1CCCCN(O)C1=O	4549.1	Standard non polar	33892256
Mycobactins,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C)C1CCCCN(O)C1=O	7780.2	Standard polar	33892256
Mycobactins,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)[Si](C)(C)C)CO1	4392.4	Semi standard non polar	33892256
Mycobactins,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)[Si](C)(C)C)CO1	4475.2	Standard non polar	33892256
Mycobactins,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C)[Si](C)(C)C)CO1	7127.9	Standard polar	33892256
Mycobactins,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	4956.8	Semi standard non polar	33892256
Mycobactins,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	4846.9	Standard non polar	33892256
Mycobactins,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)N(C(CCCCCN(O)C=O)C(=O)OCCC(=O)NC2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	7353.2	Standard polar	33892256
Mycobactins,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	4865.4	Semi standard non polar	33892256
Mycobactins,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	4815.3	Standard non polar	33892256
Mycobactins,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C1=NC(C(=O)NC(CCCCCN(O)C=O)C(=O)OCCC(=O)N(C2CCCCN(O)C2=O)[Si](C)(C)C(C)(C)C)CO1	7413.5	Standard polar	33892256
Mycobactins,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C(C)(C)C)C1CCCCN(O)C1=O	4819.9	Semi standard non polar	33892256
Mycobactins,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C(C)(C)C)C1CCCCN(O)C1=O	4884.8	Standard non polar	33892256
Mycobactins,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCOC(=O)C(CCCCCN(O)C=O)N(C(=O)C1COC(C2=CC=CC=C2O)=N1)[Si](C)(C)C(C)(C)C)C1CCCCN(O)C1=O	7432.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mycobactins GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Mycobactins 10V, Positive-QTOF	splash10-0005-0711090000-08feaf5dbedc9f965411	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycobactins 20V, Positive-QTOF	splash10-01u1-0912060000-d9c91c9827b8fecd7c48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycobactins 40V, Positive-QTOF	splash10-00fr-5901120000-e2368bd06ca936a0d7a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycobactins 10V, Negative-QTOF	splash10-0006-9104060000-0d6d60821f0ff3bc19d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycobactins 20V, Negative-QTOF	splash10-0006-9200160000-2696c3d90364c6582e52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mycobactins 40V, Negative-QTOF	splash10-0006-9312120000-20c6f955367889b55312	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

107562595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083702

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Mycobactin import ATP-binding/permease protein IrtA

General function:: Not Available
Specific function:: Part of the ABC transporter complex IrtAB involved in the import of iron-bound mycobactin (Fe-MBT) and carboxymycobactin (Fe-cMBT) (PubMed:16385031, PubMed:19948799) (By similarity). Mycobactins are then reduced by the siderophore interaction domain to facilitate iron release in the bacterial cell (By similarity). Transmembrane domains (TMD) form a pore in the membrane and the ATP-binding domain (NBD) is responsible for energy generation (By similarity). Required for replication in human macrophages and in mouse lungs (PubMed:16385031).
Gene Name:: IRTA
Uniprot ID:: P9WQJ9
Molecular weight:: 92964.92

Showing metabocard for Mycobactins (HMDB0254968)

MOL for HMDB0254968 (Mycobactins)

3D MOL for HMDB0254968 (Mycobactins)

3D SDF for HMDB0254968 (Mycobactins)

3D-SDF for HMDB0254968 (Mycobactins)

PDB for HMDB0254968 (Mycobactins)

3D PDB for HMDB0254968 (Mycobactins)

SMILES for HMDB0254968 (Mycobactins)

INCHI for HMDB0254968 (Mycobactins)

Structure for HMDB0254968 (Mycobactins)

3D Structure for HMDB0254968 (Mycobactins)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes