Apocholic Acid

Apocholic Acid synonyms

3alpha,12alpha-Dihydroxy-5beta,8(14)-cholen-24-oic acid; 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)en-24-oic acid; 3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid; 5beta,8(14)-Cholen-24-oic acid-3alpha,12alpha-diol; Apocholic acid

Graphical representations:

Molecular Formula: C24 H38 O4

Natural Isotopic Abundance Mass: 390.55612

Mono-Isotopic Molecular Masses:

C12N14: 390.2770097082
C13N14: 414.3575258154
C12N15: 390.2770097082
C13N15: 414.3575258154

InCHi String: InChI=1S/C24H38O4/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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

canonical SMILES: CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O

isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

PUBCHEM iupac TRADITIONAL NAME
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

PubChem Substance (SID):   111677864   24855723   7851110
PubChem Compound (CID):   101818
KEGG: Compound ID   C15375
CAS Registry IDs:   641-81-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 260142_ALDRICH   LipidMAPS LMST04010224   MMCD cq_17010   CAS 641-81-6

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.