Marvin  07170615452D          

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   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1550    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2965    3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1531    2.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14  7  1  0  0  0  0
 10  6  1  0  0  0  0
  5 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 21  1  0  0  0  0
 23  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  1  1  0  0  0  0
 30  8  1  0  0  0  0
  6 31  1  0  0  0  0
  8  7  1  0  0  0  0
  4 21  1  0  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
  2  1  1  0  0  0  0
 19  3  1  0  0  0  0
 19  2  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  1  0  0  0
 14 17  1  6  0  0  0
 15 16  1  1  0  0  0
 30 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 33 26  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <ID>
CHEBI:16312

> <NAME>
3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20227; CHEBI:1703; CHEBI:20228

> <SYNONYM>
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate; 3,7-dihydroxy-12-oxocholanoic acid; (3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid

> <IUPAC_NAME>
3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid

> <FORMULA>
C24H38O5

> <MASS>
406.55552

> <MONOISOTOPIC_MASS>
406.27192

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O

> <INCHI>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

> <INCHIKEY>
MIHNUBCEFJLAGN-DMMBONCOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3224670

> <CAS_REGISTRY_NUMBER>
2458-08-4

> <CHEMIDPLUS>
2458-08-4

> <KEGG_COMPOUND_ACCESSION>
C01292

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST04010176

$$$$