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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:27:46 UTC

Update Date

2021-09-26 22:51:57 UTC

HMDB ID

HMDB0244296

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Methyl-cholic acid

Description

7-Methyl-cholic acid, also known as 7-methyl-cholate, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on 7-Methyl-cholic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-methyl-cholic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Methyl-cholic acid 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

  Mrv1652309102123282D          

 30 33  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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  1  0  0  0  0
 11 16  1  0  0  0  0
 16 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
 15 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
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 13 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0247273
     RDKit          3D
3,7,12-Trihydroxy-7-methylcholanoic acid
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4398    0.5107   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.6822   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.3392   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    0.3848    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    0.0269    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.2306   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0121    1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.1083   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1039    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.2776    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.3898    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.0594    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.8867   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8334   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.8671   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.1647   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.0759   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.4958   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.5878   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.8280   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.4643   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.9550   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    1.0634   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    2.2426    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.0844    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.0833    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9642    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.5173    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.6564    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.5638    2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.9921   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.5380   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    1.0849   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.7582   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    1.0385   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.6851   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.3770    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.4174    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.3933    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.2055   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -0.7934    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.9940    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.3206    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.3353    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.4992    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.9721    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.9505    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.0035   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.7532   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.7650   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.7338   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    2.1643   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.5111   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9918    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5062   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.4469    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -2.3688   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.0029   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.3193   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    1.9766   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670    0.3232   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.1115   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    2.2263    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.0143    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.2293    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.9604    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.0461    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.8335    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.6307    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.6839    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.4985    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.8739    3.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

  Mrv1652309102123282D          

 30 33  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    2.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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  1  0  0  0  0
 11 16  1  0  0  0  0
 16 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
 15 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
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 13 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)

> <INCHI_KEY>
YSLVYCWXAPPBIQ-UHFFFAOYSA-N

> <FORMULA>
C25H42O5

> <MOLECULAR_WEIGHT>
422.606

> <EXACT_MASS>
422.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19717406019299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7630711249999997

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296333463208448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3722972082571525

> <JCHEM_PKA_STRONGEST_BASIC>
-0.015841976774866096

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
115.42749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247273
     RDKit          3D
3,7,12-Trihydroxy-7-methylcholanoic acid
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4398    0.5107   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.6822   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.3392   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    0.3848    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    0.0269    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.2306   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0121    1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.1083   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1039    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.2776    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.3898    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.0594    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.8867   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8334   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.8671   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.1647   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.0759   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.4958   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.5878   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.8280   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.4643   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.9550   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    1.0634   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    2.2426    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.0844    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.0833    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9642    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.5173    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.6564    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.5638    2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.9921   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.5380   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    1.0849   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.7582   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    1.0385   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.6851   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.3770    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.4174    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.3933    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.2055   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -0.7934    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.9940    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.3206    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.3353    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.4992    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.9721    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.9505    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.0035   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.7532   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.7650   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.7338   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    2.1643   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.5111   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9918    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5062   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.4469    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -2.3688   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.0029   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.3193   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    1.9766   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670    0.3232   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.1115   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    2.2263    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.0143    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.2293    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.9604    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.0461    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.8335    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.6307    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.6839    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.4985    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.8739    3.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.458  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.264   3.427   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.159   4.359   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13   30                                             
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   27   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   20                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   13                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244296
HETATM    1  C1  UNL     1       4.342  -1.719  -1.481  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.791  -0.488  -0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.299   0.660  -1.544  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.810   0.613  -1.563  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.341   0.725  -0.186  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.489  -0.210   0.621  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.718   1.995   0.270  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.298  -0.652  -0.753  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.989  -1.973  -0.057  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.738  -1.746   0.787  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.629  -0.310   0.987  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.749   0.328   1.076  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.479   0.466  -0.201  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.549   0.202  -1.393  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.666   1.098  -1.106  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.348   1.157  -2.320  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.514   0.397  -0.032  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.301   1.460   0.654  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.796  -0.212  -0.327  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.771  -1.679  -0.599  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.530   0.424  -1.521  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.852   0.998  -1.138  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.749   0.065  -0.393  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.207  -0.968  -1.197  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.001  -0.437   0.819  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.604   0.154   0.890  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.952  -0.408   2.105  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.500  -0.153   2.261  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.333   0.760   3.490  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.933  -1.385   2.674  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.725  -2.610  -1.303  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.361  -1.980  -1.142  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.354  -1.529  -2.557  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.230  -0.558   0.281  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.996   0.517  -2.627  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.017   1.656  -1.253  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.232   1.457  -2.179  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.207  -0.337  -1.989  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.248   2.501   0.995  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.005  -0.793  -1.814  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.856  -2.318   0.543  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.773  -2.784  -0.783  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.102  -2.282   0.347  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.962  -2.330   1.736  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.093  -0.102   2.004  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.442   1.393   1.364  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.744   1.563  -0.390  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.292  -0.832  -1.544  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.024   0.632  -2.309  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.305   2.074  -0.770  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.951   1.837  -2.900  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.310   1.175   0.970  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.776   1.702   1.632  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.256   2.460   0.128  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.906  -2.012  -1.194  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.664  -2.013  -1.212  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.808  -2.324   0.302  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.926   1.271  -1.953  1.00  0.00           H  
HETATM   59  H29 UNL     1      -3.679  -0.281  -2.345  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.368   1.259  -2.101  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.747   1.963  -0.592  1.00  0.00           H  
HETATM   62  H32 UNL     1      -6.652   0.647  -0.089  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.519  -1.709  -0.648  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.545  -0.100   1.728  1.00  0.00           H  
HETATM   65  H35 UNL     1      -4.943  -1.534   0.852  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.648   1.255   0.968  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.217  -1.509   2.120  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.552  -0.017   2.984  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.798   1.671   3.088  1.00  0.00           H  
HETATM   70  H40 UNL     1      -0.686   0.344   4.255  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.299   1.129   3.855  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.363  -1.304   3.452  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    8   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6    6    7
CONECT    7   39
CONECT    8    9   17   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   17   45
CONECT   12   13   28   46
CONECT   13   14   19   47
CONECT   14   15   48   49
CONECT   15   16   17   50
CONECT   16   51
CONECT   17   18
CONECT   18   52   53   54
CONECT   19   20   21   26
CONECT   20   55   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   64   65
CONECT   26   27   66
CONECT   27   28   67   68
CONECT   28   29   30
CONECT   29   69   70   71
CONECT   30   72
END

HMDB0247273
     RDKit          3D
3,7,12-Trihydroxy-7-methylcholanoic acid
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4398    0.5107   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.6822   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.3392   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    0.3848    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    0.0269    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.2306   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -0.0121    1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.1083   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1039    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.2776    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -0.3898    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.0594    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.8867   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8334   -1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.8671   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.1647   -1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    0.0759   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.4958   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.5878   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.8280   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.4643   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    0.9550   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    1.0634   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    2.2426    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -0.0844    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.0833    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9642    1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.5173    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    0.6564    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -1.5638    2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681    0.9921   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.5380   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    1.0849   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.7582   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    1.0385   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.6851   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.3770    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.4174    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279    0.3933    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.2055   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -0.7934    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.9940    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.3206    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.3353    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.4992    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539    0.9721    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -1.9505    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    0.0035   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -1.7532   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.7650   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.7338   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    2.1643   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.5111   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    1.9918    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -1.5062   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -2.4469    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -2.3688   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.0029   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.3193   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    1.9766   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670    0.3232   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    1.1115   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    2.2263    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.0143    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    0.2293    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.9604    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899   -2.0461    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.8335    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.6307    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    0.6839    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.4985    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.8739    3.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methyl-cholate	Generator
4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanoate	HMDB
3,7,12-Trihydroxy-7-methylcholanoic acid	HMDB
7 alpha-Methylursocholic acid	HMDB
7 beta-Methylcholic acid	HMDB
7-Methylursocholic acid	HMDB
7-Methylcholic acid	HMDB

Chemical Formula

C₂₅H₄₂O₅

Average Molecular Weight

422.606

Monoisotopic Molecular Weight

422.303224452

IUPAC Name

4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O

InChI Identifier

InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)

InChI Key

YSLVYCWXAPPBIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.59	ALOGPS
logP	2.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-0.016	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.43 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	235.037	30932474
DeepCCS	[M+Na]+	210.265	30932474
AllCCS	[M+H]+	205.9	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	207.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Methyl-cholic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3635.4	Semi standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3368.2	Standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3863.8	Standard polar	33892256
7-Methyl-cholic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3681.3	Semi standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3259.3	Standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3776.9	Standard polar	33892256
7-Methyl-cholic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3715.0	Semi standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3288.6	Standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3854.8	Standard polar	33892256
7-Methyl-cholic acid,1TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3701.9	Semi standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3277.9	Standard non polar	33892256
7-Methyl-cholic acid,1TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3816.4	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3613.2	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3356.8	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3751.3	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3700.3	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3380.8	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3827.8	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3639.7	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3378.2	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3791.2	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3709.5	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3257.1	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3743.9	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3683.2	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3260.7	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3705.7	Standard polar	33892256
7-Methyl-cholic acid,2TMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3771.6	Semi standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3281.5	Standard non polar	33892256
7-Methyl-cholic acid,2TMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3780.0	Standard polar	33892256
7-Methyl-cholic acid,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3531.8	Semi standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3337.5	Standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O	3691.2	Standard polar	33892256
7-Methyl-cholic acid,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3504.0	Semi standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3344.4	Standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C	3639.9	Standard polar	33892256
7-Methyl-cholic acid,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3585.0	Semi standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3357.6	Standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3724.9	Standard polar	33892256
7-Methyl-cholic acid,3TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3593.4	Semi standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3251.5	Standard non polar	33892256
7-Methyl-cholic acid,3TMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3632.5	Standard polar	33892256
7-Methyl-cholic acid,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3448.6	Semi standard non polar	33892256
7-Methyl-cholic acid,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3318.5	Standard non polar	33892256
7-Methyl-cholic acid,4TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)CC1CC3(C)O[Si](C)(C)C	3521.4	Standard polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3873.8	Semi standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3632.5	Standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O	3990.4	Standard polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3891.2	Semi standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3546.2	Standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3921.9	Standard polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3916.6	Semi standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3555.2	Standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3989.8	Standard polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3912.6	Semi standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3562.7	Standard non polar	33892256
7-Methyl-cholic acid,1TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3939.6	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	4034.5	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3864.8	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O	3959.6	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	4120.2	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3884.2	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	4027.2	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4067.7	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3886.7	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3981.4	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	4107.2	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3770.2	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3960.7	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4089.7	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3779.5	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #5	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3911.2	Standard polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4168.0	Semi standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3791.1	Standard non polar	33892256
7-Methyl-cholic acid,2TBDMS,isomer #6	CC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3977.8	Standard polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	4175.5	Semi standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	4004.6	Standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O	3935.5	Standard polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4157.1	Semi standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4016.6	Standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3870.1	Standard polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4231.3	Semi standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4023.3	Standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #3	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3953.1	Standard polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4244.9	Semi standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3920.5	Standard non polar	33892256
7-Methyl-cholic acid,3TBDMS,isomer #4	CC(CCC(=O)O)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3868.7	Standard polar	33892256
7-Methyl-cholic acid,4TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4348.7	Semi standard non polar	33892256
7-Methyl-cholic acid,4TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	4142.0	Standard non polar	33892256
7-Methyl-cholic acid,4TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3C(CC(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1CC3(C)O[Si](C)(C)C(C)(C)C	3804.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-cholic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-0339400000-68951adfabf9825cf2c9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-cholic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Methyl-cholic acid 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 - 7-Methyl-cholic acid 10V, Positive-QTOF	splash10-05g0-0005900000-059b2d4c4e95b18e04b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-cholic acid 20V, Positive-QTOF	splash10-0kg9-3319300000-4ee42016de464e71a87e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-cholic acid 40V, Positive-QTOF	splash10-0a4j-9210000000-cd576bef981dd4dfab0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-cholic acid 10V, Negative-QTOF	splash10-00di-0000900000-b25c1b1e5c33cb62ca96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-cholic acid 20V, Negative-QTOF	splash10-00di-0000900000-4fc6664f5634b83d94b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Methyl-cholic acid 40V, Negative-QTOF	splash10-014i-1009500000-542273d1d0d4456b7e26	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

14855203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13799243

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 ]

Showing metabocard for 7-Methyl-cholic acid (HMDB0244296)

MOL for HMDB0244296 (7-Methyl-cholic acid)

3D MOL for HMDB0244296 (7-Methyl-cholic acid)

3D SDF for HMDB0244296 (7-Methyl-cholic acid)

3D-SDF for HMDB0244296 (7-Methyl-cholic acid)

PDB for HMDB0244296 (7-Methyl-cholic acid)

3D PDB for HMDB0244296 (7-Methyl-cholic acid)

SMILES for HMDB0244296 (7-Methyl-cholic acid)

INCHI for HMDB0244296 (7-Methyl-cholic acid)

Structure for HMDB0244296 (7-Methyl-cholic acid)

3D Structure for HMDB0244296 (7-Methyl-cholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra