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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:32:25 UTC

Update Date

2021-09-26 23:10:49 UTC

HMDB ID

HMDB0255727

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Norcholic acid

Description

SCHEMBL13651506 belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on SCHEMBL13651506. This compound has been identified in human blood as reported by (PMID: 31557052 ). Norcholic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Norcholic 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


  Mrv1652309112117322D          

 28 31  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 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
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 16 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END

HMDB0255727
     RDKit          3D
Norcholic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.2713   -2.0208    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.5492    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.0546    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    1.4679    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.0563    2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    2.2810    1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.1840    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2934   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.3171   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2213   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.5928   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    1.7831   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.8994   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    1.6177   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0584   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.1530   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.7472    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.7017    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5542    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.8450    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.3939   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -1.1818   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.6330   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.5601    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.9823   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.9005    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.8836   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.4373   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.6976   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -2.0545    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2850    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.2351   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.3558    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.4976    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.1935    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.2914    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7997   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.8322    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.3106   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.9820   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.0848   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.8319    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    2.0901   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    3.4647   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.6359   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9583   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.6583    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.2317   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.6133   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.5529    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    1.5872    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.5863    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.3581    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.9703    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.4001    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -0.6180   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.5397   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.0848   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.1226   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.9696    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -2.4891    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.5595   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.8709    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1815   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.0422   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.5673   -1.9263 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  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
 25 27  1  0
 27 28  1  0
 27  7  1  0
 27 10  1  0
 23 11  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 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
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END


  Mrv1652309112117322D          

 28 31  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 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
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 16 26  1  0  0  0  0
 12 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255727

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)

> <INCHI_KEY>
SHUYNJFEXPRUGR-UHFFFAOYSA-N

> <FORMULA>
C23H38O5

> <MOLECULAR_WEIGHT>
394.552

> <EXACT_MASS>
394.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9744317893115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.037925791666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.418962719306279

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1594454111507101

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
106.18829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255727
     RDKit          3D
Norcholic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.2713   -2.0208    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.5492    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.0546    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    1.4679    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.0563    2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    2.2810    1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.1840    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2934   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.3171   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2213   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.5928   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    1.7831   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.8994   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    1.6177   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0584   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.1530   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.7472    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.7017    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5542    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.8450    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.3939   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -1.1818   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.6330   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.5601    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.9823   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.9005    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.8836   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.4373   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.6976   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -2.0545    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2850    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.2351   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.3558    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.4976    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.1935    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.2914    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7997   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.8322    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.3106   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.9820   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.0848   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.8319    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    2.0901   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    3.4647   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.6359   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9583   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.6583    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.2317   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.6133   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.5529    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    1.5872    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.5863    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.3581    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.9703    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.4001    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -0.6180   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.5397   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.0848   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.1226   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.9696    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -2.4891    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.5595   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.8709    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1815   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.0422   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.5673   -1.9263 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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  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
 25 27  1  0
 27 28  1  0
 27  7  1  0
 27 10  1  0
 23 11  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 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
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  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       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    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   28                                             
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   26                                                  
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   16                                                            
CONECT   27   12                                                            
CONECT   28   11                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0255727
HETATM    1  C1  UNL     1       4.271  -2.021   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.999  -0.549   0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.537   0.055   1.733  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.492   1.468   1.923  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.540   2.056   2.492  1.00  0.00           O  
HETATM    6  O2  UNL     1       5.546   2.281   1.467  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.607  -0.184   0.238  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.509   1.293  -0.081  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.932   1.317  -1.526  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.921   0.221  -1.394  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.294   0.593  -0.635  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.913   1.783  -1.265  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.805   2.899  -0.407  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.412   1.618  -1.520  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.995   1.058  -0.266  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.477   1.153  -0.162  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.852   0.747   1.247  1.00  0.00           C  
HETATM   18  O4  UNL     1      -6.238   0.702   1.376  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.283  -0.554   1.660  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.891  -0.845   1.241  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.563  -0.394  -0.162  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.499  -1.182  -1.088  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.172  -0.633  -0.572  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.400  -1.560   0.371  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.902  -1.982  -0.279  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.461  -2.900   0.562  1.00  0.00           O  
HETATM   27  C22 UNL     1       1.774  -0.884  -0.757  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.586  -1.437  -1.938  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.098  -2.698  -0.085  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.393  -2.054   0.909  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.852  -2.285   1.718  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.647  -0.235  -0.386  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.592  -0.356   1.816  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.975  -0.498   2.554  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.403   3.194   1.076  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.069  -0.291   1.235  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.469   1.800  -0.225  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.748   1.832   0.495  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.535   2.311  -1.693  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.727   0.982  -2.192  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.635  -0.085  -2.437  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.013   0.832   0.423  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.469   2.090  -2.218  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.617   3.465  -0.440  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.788   2.636  -1.763  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.516   0.958  -2.396  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.567   1.658   0.588  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.773   2.232  -0.260  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.030   0.613  -0.934  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.496   1.553   1.926  1.00  0.00           H  
HETATM   51  H23 UNL     1      -6.589   1.587   1.631  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.302  -0.586   2.791  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.011  -1.358   1.365  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.784  -1.970   1.267  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.193  -0.400   1.991  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.760  -0.618  -1.982  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.388  -1.540  -0.570  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.928  -2.085  -1.427  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.115  -1.123  -1.572  1.00  0.00           H  
HETATM   60  H32 UNL     1      -0.155  -0.970   1.277  1.00  0.00           H  
HETATM   61  H33 UNL     1      -0.946  -2.489   0.586  1.00  0.00           H  
HETATM   62  H34 UNL     1       0.576  -2.559  -1.199  1.00  0.00           H  
HETATM   63  H35 UNL     1       1.121  -2.871   1.490  1.00  0.00           H  
HETATM   64  H36 UNL     1       2.138  -1.182  -2.921  1.00  0.00           H  
HETATM   65  H37 UNL     1       3.610  -1.042  -1.951  1.00  0.00           H  
HETATM   66  H38 UNL     1       2.570  -2.567  -1.926  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    7   32
CONECT    3    4   33   34
CONECT    4    5    5    6
CONECT    6   35
CONECT    7    8   27   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   27   41
CONECT   11   12   23   42
CONECT   12   13   14   43
CONECT   13   44
CONECT   14   15   45   46
CONECT   15   16   21   47
CONECT   16   17   48   49
CONECT   17   18   19   50
CONECT   18   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   23
CONECT   22   56   57   58
CONECT   23   24   59
CONECT   24   25   60   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28
CONECT   28   64   65   66
END

HMDB0255727
     RDKit          3D
Norcholic acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    4.2713   -2.0208    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -0.5492    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.0546    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    1.4679    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.0563    2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    2.2810    1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.1840    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2934   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.3171   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2213   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    0.5928   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    1.7831   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    2.8994   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    1.6177   -1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0584   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.1530   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.7472    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2385    0.7017    1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.5542    1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -0.8450    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.3939   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -1.1818   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.6330   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.5601    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.9823   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.9005    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -0.8836   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -1.4373   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -2.6976   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -2.0545    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -2.2850    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.2351   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.3558    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.4976    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.1935    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.2914    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7997   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.8322    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.3106   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.9820   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.0848   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    0.8319    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    2.0901   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    3.4647   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.6359   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9583   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670    1.6583    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    2.2317   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.6133   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.5529    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888    1.5872    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -0.5863    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.3581    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.9703    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.4001    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -0.6180   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.5397   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -2.0848   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -1.1226   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.9696    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -2.4891    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.5595   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -2.8709    1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1815   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.0422   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.5673   -1.9263 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
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
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 22 58  1  0
 23 59  1  0
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 25 62  1  0
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Norcholate	Generator

Chemical Formula

C₂₃H₃₈O₅

Average Molecular Weight

394.552

Monoisotopic Molecular Weight

394.271924324

IUPAC Name

3-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}butanoic acid

Traditional Name

3-{5,9,16-trihydroxy-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)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)

InChI Key

SHUYNJFEXPRUGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

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

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	1.91	ALOGPS
logP	2.04	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.19 m³·mol⁻¹	ChemAxon
Polarizability	44.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	221.506	30932474
DeepCCS	[M+Na]+	196.733	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norcholic acid	CC(CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3419.4	Standard polar	33892256
Norcholic acid	CC(CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	2685.3	Standard non polar	33892256
Norcholic acid	CC(CC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C	3507.2	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 - Norcholic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0419000000-ada4240fcb3d68587dea	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norcholic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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

4296762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5122071

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 Norcholic acid (HMDB0255727)

MOL for HMDB0255727 (Norcholic acid)

3D MOL for HMDB0255727 (Norcholic acid)

3D SDF for HMDB0255727 (Norcholic acid)

3D-SDF for HMDB0255727 (Norcholic acid)

PDB for HMDB0255727 (Norcholic acid)

3D PDB for HMDB0255727 (Norcholic acid)

SMILES for HMDB0255727 (Norcholic acid)

INCHI for HMDB0255727 (Norcholic acid)

Structure for HMDB0255727 (Norcholic acid)

3D Structure for HMDB0255727 (Norcholic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra