Chem
J-GLOBAL ID:200907009944598887
Nikkaji number:J216.097H
12-Oxocholic acid
12-オキソコール酸
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C24 H38 O5
Molecular formula furigana:
C24-H38-O5
Molecular weight:
406.563
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
InChI key:
MIHNUBCEFJLAGN-DMMBONCOSA-N
SMILES:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
Systematic name (7):
12-オキソ-3α,7α-ジヒドロキシ-5β-コラン酸
3α,7α-ジヒドロキシ-12-オキソ-5β-コラン酸
3α,7α-ジヒドロキシ-12-オキソ-5β-コラン-24-酸
3α,7α-ジヒドロキシ-12-オキソコラン酸
3α,7α-ジヒドロキシ-12-ケト-5β-コラン酸
(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-ジヒドロキシ-9a,11a-ジメチル-11-オキソ-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタン酸
(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
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Other name (14):
3α,7α-Dihydroxy-12-oxo-5β-cholan-24-oic acid
12-ケトケノデオキシコール酸
12-Ketochenodeoxycholic acid
12-オキソコール酸
12-Oxocholic acid
3α,7α-Dihydroxy-12-oxo-5β-cholanic acid
12-オキソケノデオキシコール酸
12-Oxochenodeoxycholic acid
3α,7α-Dihydroxy-12-oxocholanic acid
12-Oxo-3α,7α-dihydroxy-5β-cholanic acid
3α,7α-Dihydroxy-12-keto-5β-cholanic acid
12-モノケトコール酸
12-Monoketocholic acid
3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate
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CAS registry number:
2458-08-4
Regulation number (3):
EINECS2195426
7-(1)-565
(4)-1688
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