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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:02:11 UTC

Update Date

2021-09-26 22:56:27 UTC

HMDB ID

HMDB0247018

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5beta-Cholanic acid

Description

4-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Based on a literature review very few articles have been published on 4-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5beta-cholanic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5beta-Cholanic 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

  Mrv1533004161519252D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
 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
 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
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0247018
     RDKit          3D
5beta-Cholanic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.7101    1.0957   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1935   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.1158   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -1.0843    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.6052    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.2854    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.4922    3.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.2222   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7060   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.8315   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.4241    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.2140    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.5438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.8683    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    0.7622    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    1.0127    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.1343    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.1770    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.6256    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.4864   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.5532   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.6350   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.5901   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.1609   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.4153   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.8909   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.5621   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.9856   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    1.3907   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.6855    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.7226    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.6625   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -2.1536    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -0.6038    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -0.0501    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0751   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    2.0375   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    2.3712   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.5147    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.2253   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.3490    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.3419    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.4056    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.5540    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    1.9255   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.8681    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.5694    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.9966    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    1.1290   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.3205    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.5259    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9098    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -2.0857    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -2.0049    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -2.4806    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -1.3444   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.8596   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.4380   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -1.7132    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.6114   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.0567   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    0.8680   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.7742   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -2.4354   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.2603    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.2603   -1.2948 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END

  Mrv1533004161519252D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    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
 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
 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
 20 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247018

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)

> <INCHI_KEY>
RPKLZQLYODPWTM-UHFFFAOYSA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.582

> <EXACT_MASS>
360.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.712255472191984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
6.408788847666668

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791042802755386

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
106.01179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholanic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247018
     RDKit          3D
5beta-Cholanic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.7101    1.0957   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1935   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.1158   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -1.0843    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.6052    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.2854    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.4922    3.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.2222   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7060   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.8315   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.4241    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.2140    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.5438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.8683    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    0.7622    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    1.0127    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.1343    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.1770    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.6256    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.4864   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.5532   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.6350   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.5901   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.1609   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -0.4153   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.8909   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.5621   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.9856   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    1.3907   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.6855    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -1.7226    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.6625   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -2.1536    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -0.6038    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -0.0501    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0751   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    2.0375   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    2.3712   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.5147    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.2253   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.3490    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.3419    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.4056    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.5540    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    1.9255   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.8681    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.5694    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.9966    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    1.1290   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.3205    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.5259    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9098    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -2.0857    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -2.0049    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -2.4806    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -1.3444   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.8596   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171    0.4380   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -1.7132    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.6114   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.0567   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    0.8680   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.7742   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -2.4354   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.2603    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -2.2603   -1.2948 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  8  1  0
 25 11  1  0
 22 12  1  0
 20 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.206  -5.231   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -6.083   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   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   12   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    8   11   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0247018
HETATM    1  C1  UNL     1       4.710   1.096  -0.959  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.639   0.194  -0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.276  -1.116  -0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.467  -1.084   0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.222  -0.605   2.219  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.082  -0.285   2.603  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.266  -0.492   3.120  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.494   0.222  -1.254  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.084   1.706  -1.316  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.955   1.831  -0.321  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.721   0.424   0.255  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.679   0.214   0.714  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.268   1.544   1.099  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.530   1.868   0.278  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.459   0.762   0.654  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.908   1.013   0.437  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.657  -0.134   1.129  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.738  -1.177   1.674  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.639  -1.626   0.788  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.999  -0.486  -0.024  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.731  -0.553  -1.373  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.516  -0.635  -0.175  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.161  -0.590  -1.633  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.210  -0.161  -1.998  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.215  -0.415  -0.859  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.238  -1.891  -0.700  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.672   0.562  -1.095  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.934   1.986  -0.342  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.429   1.391  -2.001  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.427   0.686   0.660  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.519  -1.723   0.539  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.598  -1.663  -0.959  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.842  -2.154   0.990  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.370  -0.604   0.388  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.150  -0.050   2.906  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.844  -0.075  -2.258  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.846   2.037  -2.333  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.951   2.371  -1.024  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.325   2.515   0.497  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.092   2.225  -0.848  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.467   0.349   1.095  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.583  -0.342   1.703  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.621   2.406   1.042  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.669   1.554   2.162  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.301   1.925  -0.788  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.856   2.868   0.641  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.356   0.569   1.765  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.144   1.997   0.943  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.247   1.129  -0.588  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.183   0.320   2.021  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.477  -0.526   0.499  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.384  -0.910   2.714  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.388  -2.086   1.865  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.797  -2.005   1.439  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.903  -2.481   0.121  1.00  0.00           H  
HETATM   56  H30 UNL     1      -3.331  -1.344  -2.020  1.00  0.00           H  
HETATM   57  H31 UNL     1      -4.803  -0.860  -1.179  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.817   0.438  -1.850  1.00  0.00           H  
HETATM   59  H33 UNL     1      -1.332  -1.713   0.138  1.00  0.00           H  
HETATM   60  H34 UNL     1      -1.316  -1.611  -2.097  1.00  0.00           H  
HETATM   61  H35 UNL     1      -1.869   0.057  -2.233  1.00  0.00           H  
HETATM   62  H36 UNL     1       0.218   0.868  -2.354  1.00  0.00           H  
HETATM   63  H37 UNL     1       0.631  -0.774  -2.852  1.00  0.00           H  
HETATM   64  H38 UNL     1       0.426  -2.435  -1.280  1.00  0.00           H  
HETATM   65  H39 UNL     1       1.208  -2.260   0.324  1.00  0.00           H  
HETATM   66  H40 UNL     1       2.133  -2.260  -1.295  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7   35
CONECT    8    9   25   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   25   41
CONECT   12   13   22   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   20   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   22
CONECT   21   56   57   58
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26
CONECT   26   64   65   66
END

HMDB0247018
     RDKit          3D
5beta-Cholanic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.7101    1.0957   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.1935   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.1158   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -1.0843    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.6052    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.2854    2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -0.4922    3.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.2222   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7060   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.8315   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    0.4241    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.2140    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.5438    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    1.8683    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    0.7622    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    1.0127    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.1343    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -1.1770    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.6256    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.4864   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1615   -0.5901   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -0.1609   -1.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1497   -0.0501    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0751   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9514    2.3712   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.5147    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.2253   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.3490    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -0.3419    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    2.4056    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.5540    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    1.9255   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    2.8681    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.5694    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.9966    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    1.1290   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.3205    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.5259    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9098    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -2.0857    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -2.0049    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1327   -2.2603   -1.2948 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
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  5  7  1  0
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  1 27  1  0
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 26 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanoate	Generator
Cholanic acid, (5 alpha)-isomer	MeSH
Cholanic acid	MeSH
Cholanic acid, (5 beta)-isomer	MeSH
Cholanic acid, sodium salt, (5 beta)-isomer	MeSH
5 beta-Cholan-24-Oic acid	MeSH
Cholanoic acid	MeSH
Ursocholanate	Generator

Chemical Formula

C₂₄H₄₀O₂

Average Molecular Weight

360.582

Monoisotopic Molecular Weight

360.302830528

IUPAC Name

4-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid

Traditional Name

cholanic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)

InChI Key

RPKLZQLYODPWTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.48	ALOGPS
logP	6.41	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	44.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	222.289	30932474
DeepCCS	[M+Na]+	197.516	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	197.2	32859911
AllCCS	[M+HCOO]-	198.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5beta-Cholanic acid	CC(CCC(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C	2996.7	Standard polar	33892256
5beta-Cholanic acid	CC(CCC(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C	2829.4	Standard non polar	33892256
5beta-Cholanic acid	CC(CCC(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C	2946.6	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 - 5beta-Cholanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0249000000-8a5d89a0bd3fddbec82a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholanic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholanic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5beta-Cholanic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 5beta-Cholanic acid 10V, Positive-QTOF	splash10-03di-0019000000-b7d6aa862d423b15f565	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholanic acid 20V, Positive-QTOF	splash10-0a70-5169000000-9fe32d95ac2fe487851b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholanic acid 40V, Positive-QTOF	splash10-05mk-9650000000-60c5b7a36dff3486a3b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholanic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-76d523ab78aa9a5e57ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholanic acid 20V, Negative-QTOF	splash10-0a4i-0009000000-2efb102ea7a46c0ea5cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5beta-Cholanic acid 40V, Negative-QTOF	splash10-0a4i-1029000000-841941252f42192cefdf	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

378617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

427984

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 5beta-Cholanic acid (HMDB0247018)

MOL for HMDB0247018 (5beta-Cholanic acid)

3D MOL for HMDB0247018 (5beta-Cholanic acid)

3D SDF for HMDB0247018 (5beta-Cholanic acid)

3D-SDF for HMDB0247018 (5beta-Cholanic acid)

PDB for HMDB0247018 (5beta-Cholanic acid)

3D PDB for HMDB0247018 (5beta-Cholanic acid)

SMILES for HMDB0247018 (5beta-Cholanic acid)

INCHI for HMDB0247018 (5beta-Cholanic acid)

Structure for HMDB0247018 (5beta-Cholanic acid)

3D Structure for HMDB0247018 (5beta-Cholanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra