Marvin  07100621592D          

 33 36  0  0  1  0            999 V2000
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   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.2739   -0.6085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4405    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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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    0.4405   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9884   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5698    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  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
 22  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  1  1  0  0  0  0
 29  8  1  0  0  0  0
  6 30  1  0  0  0  0
  8  7  1  0  0  0  0
  4 21  1  0  0  0  0
 22  3  1  0  0  0  0
 22  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
 29 18  1  6  0  0  0
 19 20  1  6  0  0  0
 22 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 32 25  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  6  0  0  0
 32 33  1  6  0  0  0
M  END
> <ID>
CHEBI:28834

> <NAME>
deoxycholic acid

> <DEFINITION>
A bile acid that is 5β-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42317; CHEBI:1687; CHEBI:23616

> <SYNONYM>
Desoxycholsaeure; desoxycholic acid; Deoxycholic acid; 7alpha-deoxycholic acid; 3alpha,12alpha-Dihydroxy-5beta-cholanic acid; (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid; (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

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

> <FORMULA>
C24H40O4

> <MASS>
392.57200

> <MONOISOTOPIC_MASS>
392.29266

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2

> <INCHI>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <INCHIKEY>
KXGVEGMKQFWNSR-LLQZFEROSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3219882

> <CAS_REGISTRY_NUMBER>
83-44-3

> <GMELIN_REGISTRY_NUMBER>
670078

> <CHEMIDPLUS>
83-44-3

> <DRUGBANK_ACCESSION>
DB03619

> <KEGG_COMPOUND_ACCESSION>
C04483

> <KNAPSACK_ACCESSION>
C00030117

> <LINCS_ACCESSION>
LSM-5529

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST04010040

> <PDBECHEM_ACCESSION>
DXC

$$$$