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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:07:08 UTC

Update Date

2021-09-26 22:54:56 UTC

HMDB ID

HMDB0246080

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,7-Dihydroxycholan-24-oic acid

Description

3,7-Dihydroxycholan-24-oic acid, also known as sodium OF isoursodeoxycholic acid, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 3,7-Dihydroxycholan-24-oic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,7-dihydroxycholan-24-oic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,7-Dihydroxycholan-24-oic 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


  Mrv1652309112101072D          

 28 31  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
    3.1220    2.1594    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
 12 28  1  0  0  0  0
M  END

HMDB0246080
     RDKit          3D
3,7-Dihydroxycholan-24-oic acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2475   -1.8718    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.8372   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.5567    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.5929    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    1.9292    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.8222    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    2.2255    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.0695   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.0163   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.8727   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.3144   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.4467    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.8893    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.6440    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.0783    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.9407    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.2789    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.9646   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    1.3972   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.5557   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.8616   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.3866    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.4119    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.4361   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.8680   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.8782   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -1.1068   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.8006    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.7654    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.3773    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   -2.2653    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.9697   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.2748   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.7754    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.3545   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.1509    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    2.3553    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -2.0274   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    0.5606   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.4492   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.9309   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.8602   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.8326    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.2112    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.2456   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.5316    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    3.0070    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    2.1989   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.9600    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.3762    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.7048    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    1.3868   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440    2.0892   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -0.9062   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -1.0536    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.4572   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.9769   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.4345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -1.1164    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3445    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.1021   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.3931   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3958    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.9272   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.4654   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.9140    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.5874    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.4618    1.9890 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END


  Mrv1652309112101072D          

 28 31  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
    3.1220    2.1594    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
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)

> <INCHI_KEY>
RUDATBOHQWOJDD-UHFFFAOYSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.58

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.488559275653536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246080
     RDKit          3D
3,7-Dihydroxycholan-24-oic acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2475   -1.8718    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.8372   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.5567    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.5929    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    1.9292    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.8222    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    2.2255    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.0695   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.0163   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.8727   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.3144   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.4467    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.8893    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.6440    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.0783    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.9407    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.2789    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.9646   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    1.3972   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.5557   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.8616   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.3866    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.4119    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.4361   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.8680   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.8782   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -1.1068   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.8006    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.7654    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.3773    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   -2.2653    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.9697   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.2748   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.7754    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.3545   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.1509    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    2.3553    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -2.0274   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    0.5606   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.4492   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.9309   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.8602   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.8326    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.2112    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.2456   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.5316    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    3.0070    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    2.1989   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.9600    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.3762    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.7048    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    1.3868   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440    2.0892   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -0.9062   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -1.0536    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.4572   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.9769   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.4345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -1.1164    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3445    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.1021   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.3931   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3958    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.9272   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.4654   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.9140    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.5874    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.4618    1.9890 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  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       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  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   28  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   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   27                                                  
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   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0246080
HETATM    1  C1  UNL     1       4.248  -1.872   0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.850  -0.837  -0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.129   0.557   0.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.644   0.593   0.565  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.041   1.929   1.075  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.172   2.822   1.223  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.349   2.225   1.393  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.553  -1.069  -0.850  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.296   0.016  -1.887  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.180   0.873  -1.335  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.798   0.314  -0.001  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.649   0.447   0.351  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.049   1.889   0.123  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.473   2.644   1.144  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.541   2.078   0.051  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.260   0.941   0.775  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.702   1.279   0.885  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.444   0.965  -0.383  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.745   1.397  -0.382  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.338  -0.556  -0.564  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.912  -0.862  -0.852  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.948  -0.387   0.196  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.980  -1.412   1.327  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.563  -0.436  -0.416  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.077  -1.868  -0.435  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.311  -1.878  -0.969  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.305  -1.107  -0.077  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.291  -1.801   1.234  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.621  -2.765   0.833  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.357  -1.377   1.836  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.294  -2.265   0.648  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.620  -0.970  -1.038  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.931   1.275  -0.485  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.677   0.775   1.278  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.210   0.355  -0.356  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.928  -0.151   1.325  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.987   2.355   0.602  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.664  -2.027  -1.444  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.185   0.561  -2.199  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.902  -0.449  -2.843  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.509   1.931  -1.289  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.290   0.860  -2.001  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.343   0.833   0.842  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.739   0.211   1.446  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.625   2.246  -0.826  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.253   3.532   0.793  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.799   3.007   0.604  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.922   2.199  -0.979  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.834   0.960   1.822  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.786   2.376   1.069  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.224   0.705   1.705  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.873   1.387  -1.261  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.844   2.089  -1.109  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.957  -0.906  -1.388  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.652  -1.054   0.371  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.614  -0.457  -1.842  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.777  -1.977  -0.929  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.175  -2.434   0.928  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.871  -1.116   1.953  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.115  -1.345   1.986  1.00  0.00           H  
HETATM   61  H33 UNL     1      -1.656  -0.102  -1.461  1.00  0.00           H  
HETATM   62  H34 UNL     1      -1.710  -2.393  -1.184  1.00  0.00           H  
HETATM   63  H35 UNL     1      -1.180  -2.396   0.510  1.00  0.00           H  
HETATM   64  H36 UNL     1       0.724  -2.927  -1.032  1.00  0.00           H  
HETATM   65  H37 UNL     1       0.373  -1.465  -1.973  1.00  0.00           H  
HETATM   66  H38 UNL     1       1.255  -2.914   1.082  1.00  0.00           H  
HETATM   67  H39 UNL     1       0.267  -1.587   1.679  1.00  0.00           H  
HETATM   68  H40 UNL     1       1.988  -1.462   1.989  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    8   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7   37
CONECT    8    9   27   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   27   43
CONECT   12   13   24   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   22   49
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28
CONECT   28   66   67   68
END

HMDB0246080
     RDKit          3D
3,7-Dihydroxycholan-24-oic acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2475   -1.8718    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.8372   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.5567    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.5929    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    1.9292    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718    2.8222    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    2.2255    1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.0695   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.0163   -1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.8727   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.3144   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.4467    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.8893    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    2.6440    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.0783    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.9407    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.2789    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.9646   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    1.3972   -0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -0.5557   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.8616   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.3866    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.4119    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.4361   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -1.8680   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.8782   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -1.1068   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.8006    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.7654    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.3773    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   -2.2653    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -0.9697   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.2748   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.7754    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.3545   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -0.1509    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    2.3553    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -2.0274   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1851    0.5606   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.4492   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.9309   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.8602   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    0.8326    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.2112    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    2.2456   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.5316    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    3.0070    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    2.1989   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.9600    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    2.3762    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.7048    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8729    1.3868   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440    2.0892   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -0.9062   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6521   -1.0536    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -0.4572   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766   -1.9769   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.4345    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -1.1164    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -1.3445    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.1021   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.3931   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.3958    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -2.9272   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -1.4654   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.9140    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -1.5874    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.4618    1.9890 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Dihydroxycholan-24-Oate	Generator
Sodium OF isoursodeoxycholic acid	HMDB
Isoursodeoxycholic acid	HMDB

Chemical Formula

C₂₄H₄₀O₄

Average Molecular Weight

392.58

Monoisotopic Molecular Weight

392.292659768

IUPAC Name

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

Traditional Name

4-{5,9-dihydroxy-2,15-dimethyltetracyclo[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(O)CC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)

InChI Key

RUDATBOHQWOJDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	3.01	ALOGPS
logP	3.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.27 m³·mol⁻¹	ChemAxon
Polarizability	46.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	224.183	30932474
DeepCCS	[M+Na]+	199.41	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	199.2	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dihydroxycholan-24-oic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3083.3	Standard polar	33892256
3,7-Dihydroxycholan-24-oic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	2865.9	Standard non polar	33892256
3,7-Dihydroxycholan-24-oic acid	CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C	3413.3	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 - 3,7-Dihydroxycholan-24-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rt-0419000000-11ef5465aa5f88027770	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dihydroxycholan-24-oic acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 40V, Negative-QTOF	splash10-0006-0109000000-9dfd44e91fb16a97f39a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 10V, Negative-QTOF	splash10-0006-0009000000-66623a8e3a0dd79b7f5e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 20V, Negative-QTOF	splash10-0006-0009000000-f575e65b10fea786c03a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 10V, Positive-QTOF	splash10-0006-0019000000-1cc0119cf2c2d086da7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 20V, Positive-QTOF	splash10-0a4i-3039000000-1965c02eafc40448ba99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 40V, Positive-QTOF	splash10-002b-9761000000-c82e1999a1df6e21fea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 10V, Negative-QTOF	splash10-0006-0009000000-7eba834115ee2c679208	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 20V, Negative-QTOF	splash10-0006-0009000000-adca0ba77b72172478fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dihydroxycholan-24-oic acid 40V, Negative-QTOF	splash10-000l-1009000000-8127eae50a9846e9d025	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

5443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5645

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 3,7-Dihydroxycholan-24-oic acid (HMDB0246080)

MOL for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

3D MOL for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

3D SDF for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

3D-SDF for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

PDB for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

3D PDB for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

SMILES for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

INCHI for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

Structure for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

3D Structure for HMDB0246080 (3,7-Dihydroxycholan-24-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra