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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 12:04:05 UTC

Update Date

2021-09-26 23:06:46 UTC

HMDB ID

HMDB0253506

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Involucrin

Description

Involucrin belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a significant number of articles have been published on Involucrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Involucrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Involucrin 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


  Mrv1652309112114042D          

 35 37  0  0  0  0            999 V2000
    3.2138    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    3.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5122    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0424    3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    5.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7195    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4242    3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 20  1  0  0  0  0
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 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
M  END

HMDB0253506
     RDKit          3D
Involucrin
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.7446   -0.3024   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.2126   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2447   -0.2465   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0262   -0.2815    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -0.2526    1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.3685   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.4355   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3662    3.9354    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.6258   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    0.2530    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112114042D          

 35 37  0  0  0  0            999 V2000
    3.2138    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6297    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253506

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)OC1C2OC2(C)CCC=C(C)CC(OC(C)=O)C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O8/c1-15(2)22-19(33-17(4)28)12-16(3)10-9-11-27(5)25(35-27)24(22)34-26(29)18-13-20(30-6)23(32-8)21(14-18)31-7/h10,13-15,19,22,24-25H,9,11-12H2,1-8H3

> <INCHI_KEY>
FSBLXTAIINGBJY-UHFFFAOYSA-N

> <FORMULA>
C27H38O8

> <MOLECULAR_WEIGHT>
490.593

> <EXACT_MASS>
490.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.69637478200958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.447691014333332

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.035980168237462

> <JCHEM_POLAR_SURFACE_AREA>
92.82000000000001

> <JCHEM_REFRACTIVITY>
130.4842

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253506
     RDKit          3D
Involucrin
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.7446   -0.3024   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.2126   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.1874   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.2465   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -0.2197    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.2815    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -0.2526    1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.3685   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.4355   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.7996   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.9594   -2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.7810   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    0.2319   -3.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    1.4214   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.6971    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    2.9687    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    3.2503    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    3.9354    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.6258   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    0.2530    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    1.3362    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -0.9566    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.2003    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -2.4991    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -2.8031   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -4.1564   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.4921   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.7449   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.1313    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -0.0712    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.0172    3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    0.0493    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.0993    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.0389    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1943    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.3104   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -0.0793   -3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    0.4926   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -0.3146   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.4057    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.5616   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    2.0616   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.6629   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.7712   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.1662   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.8598   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    0.4938   -4.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    0.4797   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.4556   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.7696    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    3.9487    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    2.3586    3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -0.2650   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.2706   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.0539    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    1.4744    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    2.3045    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -1.0881    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -3.0055    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -2.1564   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -3.4620    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.7953    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -4.5195    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -4.0793   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -4.8451   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -2.1039   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1092    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.0455    4.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -0.7508    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750   -0.2030    5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    1.7627   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    1.7244    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535    1.0063    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 28  9  1  0
 28 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  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       5.999   0.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.122   1.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.587   1.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   0.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.395   0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.518   1.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.175   2.816   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.359   2.690   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.710   2.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.368   4.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.903   4.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.780   3.196   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.561   5.854   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.095   5.981   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.753   7.373   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.972   4.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.491   5.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.149   6.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.956   5.475   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.833   4.209   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.298   4.082   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.052   3.342   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.579   5.348   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.113   5.222   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.990   6.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.333   7.880   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.798   8.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.079   6.741   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.140   9.399   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.395   9.525   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.210   9.146   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.744   9.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.525   6.361   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.402   7.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.748   0.547   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   35                                             
CONECT    7    6    8    9                                                  
CONECT    8    7    6                                                       
CONECT    9    7   10   20                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    2                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31                                                            
CONECT   33   25   34                                                       
CONECT   34   33                                                            
CONECT   35    6                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0253506
HETATM    1  C1  UNL     1       4.745  -0.302  -2.921  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.405  -0.213  -1.672  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.631  -0.187  -0.526  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.245  -0.246  -0.556  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.485  -0.220   0.612  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.026  -0.281   0.587  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.421  -0.253   1.664  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.324  -0.368  -0.565  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.119  -0.436  -0.680  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.638   0.800  -1.292  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.880   0.959  -2.715  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.620   0.781  -3.540  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.972   0.232  -3.403  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.718   1.421  -0.385  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.147   1.697   0.899  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.986   2.969   1.413  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.398   3.250   2.736  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.366   3.935   0.704  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.934   0.626  -0.177  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.233   0.253   1.233  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.623   1.336   2.185  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.191  -0.957   1.730  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.837  -2.200   0.985  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.341  -2.499   1.080  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.701  -2.803  -0.205  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.999  -4.156  -0.349  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.539  -2.492  -1.269  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.431  -1.745  -1.204  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.190  -0.131   1.793  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.566  -0.071   1.854  1.00  0.00           C  
HETATM   31  O7  UNL     1       5.233   0.017   3.067  1.00  0.00           O  
HETATM   32  C25 UNL     1       4.530   0.049   4.294  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.295  -0.099   0.686  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.678  -0.039   0.746  1.00  0.00           O  
HETATM   35  C27 UNL     1       7.373   1.194   0.718  1.00  0.00           C  
HETATM   36  H1  UNL     1       4.309  -1.310  -3.040  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.464  -0.079  -3.760  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.947   0.493  -2.913  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.727  -0.315  -1.489  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.384  -0.406   0.397  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.784   1.562  -1.130  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.125   2.062  -2.860  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.030   1.663  -3.338  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.855   0.771  -4.634  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.145  -0.166  -3.256  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.760  -0.860  -3.452  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.971   0.494  -4.510  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.994   0.480  -3.083  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.965   2.456  -0.779  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.417   3.770   2.587  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.036   3.949   3.333  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.215   2.359   3.336  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.058  -0.265  -0.815  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.819   1.271  -0.483  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.637   1.054   2.593  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.891   1.474   2.999  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.791   2.304   1.678  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.430  -1.088   2.779  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.455  -3.006   1.429  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.164  -2.156  -0.076  1.00  0.00           H  
HETATM   61  H26 UNL     1      -2.296  -3.462   1.685  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.830  -1.795   1.761  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.757  -4.519   0.665  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.069  -4.079  -0.912  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.746  -4.845  -0.806  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.693  -2.104  -2.001  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.619  -0.109   2.710  1.00  0.00           H  
HETATM   68  H33 UNL     1       4.113   1.045   4.520  1.00  0.00           H  
HETATM   69  H34 UNL     1       3.751  -0.751   4.281  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.275  -0.203   5.102  1.00  0.00           H  
HETATM   71  H36 UNL     1       6.967   1.763  -0.159  1.00  0.00           H  
HETATM   72  H37 UNL     1       7.158   1.724   1.665  1.00  0.00           H  
HETATM   73  H38 UNL     1       8.453   1.006   0.633  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   39
CONECT    5    6   29   29
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   28   40
CONECT   10   11   14   41
CONECT   11   12   13   42
CONECT   12   43   44   45
CONECT   13   46   47   48
CONECT   14   15   19   49
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   50   51   52
CONECT   19   20   53   54
CONECT   20   21   22   22
CONECT   21   55   56   57
CONECT   22   23   58
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   27   28
CONECT   26   63   64   65
CONECT   27   28
CONECT   28   66
CONECT   29   30   67
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   68   69   70
CONECT   33   34
CONECT   34   35
CONECT   35   71   72   73
END

HMDB0253506
     RDKit          3D
Involucrin
 73 75  0  0  0  0  0  0  0  0999 V2000
    4.7446   -0.3024   -2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.2126   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -0.1874   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.2465   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -0.2197    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.2815    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -0.2526    1.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.3685   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -0.4355   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.7996   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.9594   -2.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    0.7810   -3.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721    0.2319   -3.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    1.4214   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.6971    0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    2.9687    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    3.2503    2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    3.9354    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    0.6258   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    0.2530    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    1.3362    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -0.9566    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.2003    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -2.4991    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -2.8031   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -4.1564   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.4921   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.7449   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.1313    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -0.0712    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    0.0172    3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    0.0493    4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.0993    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -0.0389    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.1943    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.3104   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -0.0793   -3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    0.4926   -2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -0.3146   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.4057    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.5616   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    2.0616   -2.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    1.6629   -3.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.7712   -4.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.1662   -3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.8598   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    0.4938   -4.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942    0.4797   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652    2.4556   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166    3.7696    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    3.9487    3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    2.3586    3.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -0.2650   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.2706   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375    1.0539    2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    1.4744    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907    2.3045    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -1.0881    2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -3.0055    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -2.1564   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -3.4620    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.7953    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -4.5195    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -4.0793   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -4.8451   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -2.1039   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.1092    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.0455    4.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -0.7508    4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750   -0.2030    5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    1.7627   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584    1.7244    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535    1.0063    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 28  9  1  0
 28 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₈

Average Molecular Weight

490.593

Monoisotopic Molecular Weight

490.256668184

IUPAC Name

4-(acetyloxy)-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate

Traditional Name

4-(acetyloxy)-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-2-yl 3,4,5-trimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)OC1C2OC2(C)CCC=C(C)CC(OC(C)=O)C1C(C)C

InChI Identifier

InChI=1S/C27H38O8/c1-15(2)22-19(33-17(4)28)12-16(3)10-9-11-27(5)25(35-27)24(22)34-26(29)18-13-20(30-6)23(32-8)21(14-18)31-7/h10,13-15,19,22,24-25H,9,11-12H2,1-8H3

InChI Key

FSBLXTAIINGBJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Oxirane
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.7	ALOGPS
logP	4.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.48 m³·mol⁻¹	ChemAxon
Polarizability	52.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	216.096	30932474
DeepCCS	[M-H]-	213.701	30932474
DeepCCS	[M-2H]-	246.585	30932474
DeepCCS	[M+Na]+	222.03	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.0041 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3606.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	904.6 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	846.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1573.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	592.2 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	1876.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	610.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	230.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	450.1 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Involucrin	COC1=CC(=CC(OC)=C1OC)C(=O)OC1C2OC2(C)CCC=C(C)CC(OC(C)=O)C1C(C)C	4436.1	Standard polar	33892256
Involucrin	COC1=CC(=CC(OC)=C1OC)C(=O)OC1C2OC2(C)CCC=C(C)CC(OC(C)=O)C1C(C)C	3219.4	Standard non polar	33892256
Involucrin	COC1=CC(=CC(OC)=C1OC)C(=O)OC1C2OC2(C)CCC=C(C)CC(OC(C)=O)C1C(C)C	3150.4	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 - Involucrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9520600000-12f0504d77f0c160768f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Involucrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Involucrin 10V, Positive-QTOF	splash10-001i-0121900000-ad7d7a9df49b4cb9c900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Involucrin 20V, Positive-QTOF	splash10-00lr-0081900000-7f135e653945530bdf1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Involucrin 40V, Positive-QTOF	splash10-0292-5962300000-b1090c58e010d2ffa2a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Involucrin 10V, Negative-QTOF	splash10-056r-4010900000-40786288e5aa8b660dc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Involucrin 20V, Negative-QTOF	splash10-0a4i-9000000000-4680f227dfad493d865c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Involucrin 40V, Negative-QTOF	splash10-052u-9112800000-6e5764dd135447d1a677	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Involucrin

METLIN ID

Not Available

PubChem Compound

104982

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. Trichohyalin

General function:: Involved in calcium ion binding
Specific function:: Intermediate filament-associated protein that associates in regular arrays with keratin intermediate filaments (KIF) of the inner root sheath cells of the hair follicle and the granular layer of the epidermis. It later becomes cross-linked to KIF by isodipeptide bonds. It may serve as scaffold protein, together with involucrin, in the organization of the cell envelope or even anchor the cell envelope to the KIF network. It may be involved in its own calcium-dependent postsynthetic processing during terminal differentiation
Gene Name:: TCHH
Uniprot ID:: Q07283
Molecular weight:: 253924.4

Showing metabocard for Involucrin (HMDB0253506)

MOL for HMDB0253506 (Involucrin)

3D MOL for HMDB0253506 (Involucrin)

3D SDF for HMDB0253506 (Involucrin)

3D-SDF for HMDB0253506 (Involucrin)

PDB for HMDB0253506 (Involucrin)

3D PDB for HMDB0253506 (Involucrin)

SMILES for HMDB0253506 (Involucrin)

INCHI for HMDB0253506 (Involucrin)

Structure for HMDB0253506 (Involucrin)

3D Structure for HMDB0253506 (Involucrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes