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Chemical structure of Allocholic acid

GC60044

Allocholic acid

Also known as (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Allocholic acid(3α, 7α, 12α-trihydroxy-5α-cholic acid(ACA)), Allocholic acid is a conjugated and isomer of isocholic acid· Allocholic acid is found in vertebrates, some mammals, and humans and occurs during liver regeneration and carcinogenesis

ChemicalCAS2464-18-8MW408.57FormulaC24H40O5
CAS number
2464-18-8
Molecular weight
408.57
Formula
C24H40O5
Solubility
DMSO： 125 mg/mL (305·95 mM)
InChIKey
BHQCQFFYRZLCQQ-PGHAKIONSA-N
Catalogue number
GC60044
Brand
GLPBIO
Computed properties PubChem CID 160636 · XLogP 3.6 · TPSA 98 Ų · H-bond donors 4
XLogP
3.6
TPSA
98 Ų
H-bond donors
4
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
29

SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Computed descriptors from PubChem (CID 160636), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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