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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-10-01 18:07:16 UTC

Update Date

2021-10-01 18:07:16 UTC

HMDB ID

HMDB0304950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Oxo-5beta-cholanoic acid

Description

3-Ketocholanic acid, also known as 3-ketocholanate, 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 3-Ketocholanic acid.

Structure

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


  Mrv1652310012120082D          

 27 30  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
   -0.9098    0.7029    0.0000 O   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
    1.8069   -0.5086    0.0000 C   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  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END

HMDB0304950
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.6560   -1.0289   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.2618   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.6697    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.2575    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.2108    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.0541    1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6829    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.4653   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.8365   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.5694   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.1095   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.4054   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.2109   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5090   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.3060   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    1.5342   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.0998    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    1.3766    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    0.3153    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.5337    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.0939    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.5788    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.3928    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.3942    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1264    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.2923   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.7853   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.1635   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -0.4992   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -2.0682   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8062   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.0445    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.7366    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -0.8353    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.4660    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.6627   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.0839   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.4572   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -2.3707   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.8688   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.1993   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.3584   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.4913   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0630   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.2889   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.3009   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.6142   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.5197   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    1.7725   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    2.3681    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6906    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.7505    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.6339    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.0138    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.1987    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -1.8972    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.8373    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.4409    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.4810    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.0708    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.0769    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.6659    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    2.1536   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.2563    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.9954    0.0571 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END


  Mrv1652310012120082D          

 27 30  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
   -0.9098    0.7029    0.0000 O   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
    1.8069   -0.5086    0.0000 C   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  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304950

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)

> <INCHI_KEY>
KIQFUORWRVZTHT-UHFFFAOYSA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.565

> <EXACT_MASS>
374.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.765966280149215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.229571122333334

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7910428027556975

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885549

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
106.65319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304950
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.6560   -1.0289   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.2618   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.6697    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.2575    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.2108    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.0541    1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6829    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.4653   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.8365   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.5694   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.1095   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.4054   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.2109   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5090   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.3060   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    1.5342   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.0998    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    1.3766    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    0.3153    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.5337    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.0939    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.5788    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.3928    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.3942    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1264    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.2923   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.7853   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.1635   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -0.4992   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -2.0682   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8062   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.0445    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.7366    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -0.8353    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.4660    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.6627   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.0839   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.4572   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -2.3707   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.8688   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.1993   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.3584   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.4913   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0630   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.2889   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.3009   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.6142   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.5197   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    1.7725   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    2.3681    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6906    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.7505    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.6339    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.0138    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.1987    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -1.8972    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.8373    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.4409    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.4810    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.0708    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.0769    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.6659    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    2.1536   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.2563    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.9954    0.0571 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

HEADER    PROTEIN                                 01-OCT-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-OCT-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  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   27  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   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   15   21   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   20                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0304950
HETATM    1  C1  UNL     1       4.656  -1.029  -1.275  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.675  -0.262  -0.374  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.986  -0.670   1.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.458  -0.258   1.243  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.612   1.211   1.067  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.951   2.054   1.734  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.517   1.683   0.131  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.355  -0.465  -0.922  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.803  -1.836  -1.036  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.363  -1.569  -1.501  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.165  -0.110  -1.394  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.169   0.405  -1.098  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.193  -0.211  -2.042  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.476   0.509  -1.837  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.996   0.306  -0.458  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.827   1.534  -0.066  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.653   1.100   1.093  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.837   1.377   1.161  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.937   0.315   2.144  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.454   0.534   1.901  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.002  -0.094   0.572  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.083  -1.579   0.815  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.593   0.393   0.336  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.665  -0.394   1.231  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.784  -0.126   1.022  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.188   0.292  -0.334  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.387   1.785  -0.418  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.229  -1.164  -2.291  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.604  -0.499  -1.372  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.751  -2.068  -0.861  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.960   0.806  -0.476  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.444  -0.045   1.785  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.946  -1.737   1.231  1.00  0.00           H  
HETATM   34  H7  UNL     1       6.151  -0.835   0.650  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.672  -0.466   2.325  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.704   2.663  -0.047  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.398  -0.084  -1.993  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.838  -2.457  -0.137  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.381  -2.371  -1.849  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.310  -1.869  -2.578  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.353  -2.199  -0.971  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.552   0.358  -2.349  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.159   1.491  -1.432  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.815   0.063  -3.076  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.226  -1.289  -2.020  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.247   0.301  -2.609  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.256   1.614  -1.953  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.769  -0.520  -0.532  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.448   1.773  -0.956  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.149   2.368   0.191  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.146   0.691   3.154  1.00  0.00           H  
HETATM   52  H25 UNL     1      -5.146  -0.751   2.004  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.233   1.634   1.874  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.924   0.014   2.702  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.468  -2.199   0.177  1.00  0.00           H  
HETATM   56  H29 UNL     1      -4.153  -1.897   0.644  1.00  0.00           H  
HETATM   57  H30 UNL     1      -2.889  -1.837   1.896  1.00  0.00           H  
HETATM   58  H31 UNL     1      -1.577   1.441   0.759  1.00  0.00           H  
HETATM   59  H32 UNL     1      -0.890  -1.481   1.246  1.00  0.00           H  
HETATM   60  H33 UNL     1      -0.903  -0.071   2.292  1.00  0.00           H  
HETATM   61  H34 UNL     1       1.333  -1.077   1.277  1.00  0.00           H  
HETATM   62  H35 UNL     1       1.149   0.666   1.744  1.00  0.00           H  
HETATM   63  H36 UNL     1       1.321   2.154  -1.459  1.00  0.00           H  
HETATM   64  H37 UNL     1       0.621   2.256   0.230  1.00  0.00           H  
HETATM   65  H38 UNL     1       2.370   1.995   0.057  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7   36
CONECT    8    9   26   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   26   42
CONECT   12   13   23   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   21   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   23
CONECT   22   55   56   57
CONECT   23   24   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27
CONECT   27   63   64   65
END

HMDB0304950
     RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
    4.6560   -1.0289   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -0.2618   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.6697    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -0.2575    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.2108    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.0541    1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    1.6829    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.4653   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.8365   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.5694   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -0.1095   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.4054   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.2109   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.5090   -1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961    0.3060   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273    1.5342   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532    1.0998    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    1.3766    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    0.3153    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.5337    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -0.0939    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -1.5788    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    0.3928    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.3942    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1264    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.2923   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.7853   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -1.1635   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -0.4992   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -2.0682   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.8062   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.0445    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.7366    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -0.8353    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -0.4660    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.6627   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -0.0839   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -2.4572   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -2.3707   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.8688   -2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.1993   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.3584   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.4913   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0630   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.2889   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.3009   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.6142   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7685   -0.5197   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    1.7725   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    2.3681    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456    0.6906    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.7505    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.6339    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.0138    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.1987    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -1.8972    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.8373    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.4409    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.4810    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032   -0.0708    2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.0769    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.6659    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    2.1536   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    2.2563    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.9954    0.0571 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ketocholanate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Molecular Weight

374.565

Monoisotopic Molecular Weight

374.282095084

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)

InChI Key

KIQFUORWRVZTHT-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
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
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

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.37	ALOGPS
logP	5.23	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.65 m³·mol⁻¹	ChemAxon
Polarizability	44.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	197.36	32859911
AllCCS	[M+H-H2O]+	195.011	32859911
AllCCS	[M+Na]+	200.143	32859911
AllCCS	[M+NH4]+	199.523	32859911
AllCCS	[M-H]-	197.842	32859911
AllCCS	[M+Na-2H]-	198.952	32859911
AllCCS	[M+HCOO]-	200.329	32859911
DeepCCS	[M-2H]-	223.343	30932474
DeepCCS	[M+Na]+	198.574	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Oxo-5beta-cholanoic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3259.0	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3180.4	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3553.4	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3367.2	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3036.1	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3613.1	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3373.6	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3069.2	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3605.9	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3221.6	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3154.7	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3611.0	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3235.1	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3198.4	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3603.5	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3512.3	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3469.6	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C	3684.5	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3588.3	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3238.2	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #2	CC(CCC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3751.8	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3595.7	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3283.0	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,1TBDMS,isomer #3	CC(CCC(=O)O)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3745.1	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3688.3	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3585.6	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #1	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3809.6	Standard polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3693.0	Semi standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3662.5	Standard non polar	33892256
3-Oxo-5beta-cholanoic acid,2TBDMS,isomer #2	CC(CCC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3804.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 10V, Positive-QTOF	splash10-056r-0009000000-962d363bb96f2f431353	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 20V, Positive-QTOF	splash10-052r-2039000000-de74ae3ff100b800898c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 40V, Positive-QTOF	splash10-0bvl-6940000000-bb55bd479e9a16c4b433	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 10V, Negative-QTOF	splash10-00di-0009000000-2cc23cf50c68e6037110	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 20V, Negative-QTOF	splash10-00di-0009000000-3ef2c7fc0d3ac013c1f0	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Oxo-5beta-cholanoic acid 40V, Negative-QTOF	splash10-00fr-1039000000-f299b891641371be9ea9	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

473110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

543448

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

National Institute of Environmental Health Science (NIEHS) [Link]

Showing metabocard for 3-Oxo-5beta-cholanoic acid (HMDB0304950)

MOL for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

3D MOL for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

3D SDF for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

3D-SDF for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

PDB for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

3D PDB for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

SMILES for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

INCHI for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

Structure for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

3D Structure for HMDB0304950 (3-Oxo-5beta-cholanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra