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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-10-01 18:05:59 UTC

Update Date

2021-10-01 18:05:59 UTC

HMDB ID

HMDB0304947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nordeoxycholic acid

Description

SCHEMBL15145513 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 SCHEMBL15145513.

Structure

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


  Mrv1652310012120062D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    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
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  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
  7 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
 10 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
 14 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 12 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

HMDB0304947
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.9017    0.2216   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.5175   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.8761   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    2.0043    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    3.1156    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    0.9419    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.6175   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -1.8093   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.7019   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.5893   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.0243   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.1854   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.2455   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.9696   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.3091   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.2599    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    2.5830    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.7398    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.4687    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.4324    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.3769   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9349    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.2324    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.2848    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.6049    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -0.8249    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.8250    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839    1.0364   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -0.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   -0.0528   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.6040   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    2.4267   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    2.5081   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.8727    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.8656    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.6514   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.7558   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.6452   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.8781   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.6663   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.8382   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.5878   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.1061   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.1519   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    1.6415   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.6282    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.3322   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.6389   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    0.7155   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    2.6047    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    0.4355    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.5456    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -1.4108    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.5565    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.3777   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.4071   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.1430   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -2.0080    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.6770    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.8237    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1709    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.4908    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.2982    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.5005    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.4211    1.6559 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  2  0
  4  6  1  0
  2  7  1  0
  7  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
 16 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
 24 26  1  0
 26 27  1  0
 26  7  1  0
 26 10  1  0
 22 11  1  0
 20 14  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END


  Mrv1652310012120062D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    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
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  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
  7 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
 10 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
 14 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 12 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)

> <INCHI_KEY>
PLRQOCVIINWCFA-UHFFFAOYSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.553

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.16770827730181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3466905886666685

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.526442831186548

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35119421437785336

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
104.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304947
     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
   -4.9017    0.2216   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.5175   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.8761   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    2.0043    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    3.1156    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    0.9419    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.6175   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -1.8093   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.7019   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.5893   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.0243   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.1854   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.2455   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.9696   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.3091   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.2599    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    2.5830    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.7398    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.4687    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.4324    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.3769   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9349    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.2324    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.2848    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.6049    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -0.8249    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.8250    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839    1.0364   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -0.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   -0.0528   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.6040   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    2.4267   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    2.5081   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.8727    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.8656    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.6514   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.7558   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.6452   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.8781   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.6663   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.8382   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.5878   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.1061   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.1519   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    1.6415   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.6282    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.3322   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.6389   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    0.7155   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    2.6047    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    0.4355    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.5456    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -1.4108    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.5565    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.3777   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.4071   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.1430   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -2.0080    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.6770    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.8237    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1709    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.4908    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.2982    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.5005    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.4211    1.6559 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  2  0
  4  6  1  0
  2  7  1  0
  7  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
 16 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
 24 26  1  0
 26 27  1  0
 26  7  1  0
 26 10  1  0
 22 11  1  0
 20 14  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 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  O   UNK     0      13.878  -2.275   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810   2.218   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       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+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    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    7   12   27                                             
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20   25                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   12                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0304947
HETATM    1  C1  UNL     1      -4.902   0.222  -1.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.452   0.518  -0.835  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.485   1.876  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.338   2.004   0.951  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.422   3.116   1.503  1.00  0.00           O  
HETATM    6  O2  UNL     1      -5.051   0.942   1.496  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.933  -0.618  -0.093  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.075  -1.809  -1.074  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.743  -1.702  -1.834  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.811  -1.589  -0.654  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.530  -1.024  -0.960  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.573   0.185  -1.806  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.534   1.246  -1.468  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.572   0.970  -0.465  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.982   1.309  -0.977  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.966   1.260   0.147  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.381   2.583   0.398  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.385   0.740   1.430  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.528  -0.469   1.266  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.648  -0.432   0.043  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.269  -1.377  -0.976  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.276  -0.935   0.352  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.559  -0.232   1.435  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.826   0.285   1.013  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.413   0.605   2.257  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.600  -0.825   0.400  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.699  -1.825   1.589  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.584   1.036  -0.897  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.256  -0.684  -0.631  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.025  -0.053  -2.260  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.921   0.604  -1.823  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.528   2.427  -0.196  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.050   2.508  -1.020  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.088   0.873   2.520  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.697  -0.866   0.708  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.841  -1.651  -1.820  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.124  -2.756  -0.551  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.619  -2.645  -2.392  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.719  -0.878  -2.536  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.628  -2.666  -0.354  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.084  -1.838  -1.526  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.486   0.588  -1.862  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.744  -0.106  -2.889  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.947   2.152  -1.126  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.053   1.641  -2.394  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.459   1.628   0.448  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.903   2.332  -1.434  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.263   0.639  -1.816  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.909   0.715  -0.136  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.156   2.605   1.012  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.262   0.435   2.072  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.875   1.546   2.011  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.148  -1.411   1.279  1.00  0.00           H  
HETATM   54  H27 UNL     1       2.896  -0.556   2.198  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.375  -1.378  -0.862  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.934  -2.407  -0.736  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.947  -1.143  -2.009  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.407  -2.008   0.691  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.162   0.677   1.718  1.00  0.00           H  
HETATM   60  H33 UNL     1       0.483  -0.824   2.371  1.00  0.00           H  
HETATM   61  H34 UNL     1      -0.633   1.171   0.445  1.00  0.00           H  
HETATM   62  H35 UNL     1      -1.074   1.491   2.543  1.00  0.00           H  
HETATM   63  H36 UNL     1      -1.857  -1.298   2.528  1.00  0.00           H  
HETATM   64  H37 UNL     1      -2.559  -2.501   1.435  1.00  0.00           H  
HETATM   65  H38 UNL     1      -0.771  -2.421   1.656  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    7   31
CONECT    3    4   32   33
CONECT    4    5    5    6
CONECT    6   34
CONECT    7    8   26   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   26   40
CONECT   11   12   22   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   20   46
CONECT   15   16   47   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   22
CONECT   21   55   56   57
CONECT   22   23   58
CONECT   23   24   59   60
CONECT   24   25   26   61
CONECT   25   62
CONECT   26   27
CONECT   27   63   64   65
END

HMDB0304947
     RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -4.9017    0.2216   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.5175   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.8761   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    2.0043    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    3.1156    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    0.9419    1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -0.6175   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -1.8093   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -1.7019   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -1.5893   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -1.0243   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.1854   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.2455   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.9696   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    1.3091   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    1.2599    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    2.5830    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    0.7398    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -0.4687    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.4324    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.3769   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.9349    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -0.2324    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.2848    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    0.6049    2.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -0.8249    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.8250    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839    1.0364   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -0.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   -0.0528   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.6040   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    2.4267   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    2.5081   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.8727    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -0.8656    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.6514   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.7558   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.6452   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.8781   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.6663   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.8382   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.5878   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.1061   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    2.1519   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    1.6415   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.6282    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.3322   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.6389   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    0.7155   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    2.6047    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    0.4355    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    1.5456    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -1.4108    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.5565    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.3777   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.4071   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470   -1.1430   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -2.0080    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.6770    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.8237    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.1709    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    1.4908    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.2982    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.5005    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.4211    1.6559 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  2  0
  4  6  1  0
  2  7  1  0
  7  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
 16 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
 24 26  1  0
 26 27  1  0
 26  7  1  0
 26 10  1  0
 22 11  1  0
 20 14  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
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 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

Not Available

Chemical Formula

C₂₃H₃₈O₄

Average Molecular Weight

378.553

Monoisotopic Molecular Weight

378.277009704

IUPAC Name

3-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

Traditional Name

3-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)

InChI Key

PLRQOCVIINWCFA-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
Steroid acid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	3.02	ALOGPS
logP	3.35	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.35	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	3	ChemAxon
Refractivity	104.6 m³·mol⁻¹	ChemAxon
Polarizability	44.17 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
AllCCS	[M+H]+	196.977	32859911
AllCCS	[M+H-H2O]+	194.638	32859911
AllCCS	[M+Na]+	199.745	32859911
AllCCS	[M+NH4]+	199.129	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	197.062	32859911
AllCCS	[M+HCOO]-	198.384	32859911
DeepCCS	[M-2H]-	220.829	30932474
DeepCCS	[M+Na]+	196.093	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nordeoxycholic acid,1TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3305.9	Semi standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3105.0	Standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3641.5	Standard polar	33892256
Nordeoxycholic acid,1TMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3383.2	Semi standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3028.7	Standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3630.6	Standard polar	33892256
Nordeoxycholic acid,1TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3335.9	Semi standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3004.6	Standard non polar	33892256
Nordeoxycholic acid,1TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3547.6	Standard polar	33892256
Nordeoxycholic acid,2TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3350.1	Semi standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3124.3	Standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O)C12C	3615.6	Standard polar	33892256
Nordeoxycholic acid,2TMS,isomer #2	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3240.6	Semi standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #2	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3114.3	Standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #2	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3531.1	Standard polar	33892256
Nordeoxycholic acid,2TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3343.8	Semi standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3025.3	Standard non polar	33892256
Nordeoxycholic acid,2TMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3518.4	Standard polar	33892256
Nordeoxycholic acid,3TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3200.9	Semi standard non polar	33892256
Nordeoxycholic acid,3TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3092.0	Standard non polar	33892256
Nordeoxycholic acid,3TMS,isomer #1	CC(CC(=O)O[Si](C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C)C12C	3439.4	Standard polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3554.5	Semi standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3382.1	Standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3779.7	Standard polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3594.6	Semi standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3298.3	Standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #2	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3776.2	Standard polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3551.8	Semi standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3289.4	Standard non polar	33892256
Nordeoxycholic acid,1TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3701.1	Standard polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3785.7	Semi standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3653.3	Standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O)C12C	3832.8	Standard polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #2	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3697.3	Semi standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #2	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3655.9	Standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #2	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3755.2	Standard polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3769.3	Semi standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3549.0	Standard non polar	33892256
Nordeoxycholic acid,2TBDMS,isomer #3	CC(CC(=O)O)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3746.6	Standard polar	33892256
Nordeoxycholic acid,3TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3878.8	Semi standard non polar	33892256
Nordeoxycholic acid,3TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3796.2	Standard non polar	33892256
Nordeoxycholic acid,3TBDMS,isomer #1	CC(CC(=O)O[Si](C)(C)C(C)(C)C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3697.6	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 - Nordeoxycholic acid 10V, Positive-QTOF	splash10-03dl-0029000000-41c4db03dd0f20df9a9d	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nordeoxycholic acid 20V, Positive-QTOF	splash10-0006-0159000000-2935d0999fde901552e6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nordeoxycholic acid 40V, Positive-QTOF	splash10-004m-7920000000-b354b751ec0744e25b38	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nordeoxycholic acid 10V, Negative-QTOF	splash10-004i-0009000000-3ff32d8a84c808c9610a	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nordeoxycholic acid 20V, Negative-QTOF	splash10-056r-0009000000-d5301a3e4d9929a329c3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nordeoxycholic acid 40V, Negative-QTOF	splash10-004i-2019000000-ecac88c96eb4683062b1	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

278117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

314374

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 Nordeoxycholic acid (HMDB0304947)

MOL for HMDB0304947 (Nordeoxycholic acid)

3D MOL for HMDB0304947 (Nordeoxycholic acid)

3D SDF for HMDB0304947 (Nordeoxycholic acid)

3D-SDF for HMDB0304947 (Nordeoxycholic acid)

PDB for HMDB0304947 (Nordeoxycholic acid)

3D PDB for HMDB0304947 (Nordeoxycholic acid)

SMILES for HMDB0304947 (Nordeoxycholic acid)

INCHI for HMDB0304947 (Nordeoxycholic acid)

Structure for HMDB0304947 (Nordeoxycholic acid)

3D Structure for HMDB0304947 (Nordeoxycholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra