(25S)-3β-hydroxycholest-5-en-26-oate

Chemical Formula:

C₂₇H₄₃O₃

Molecular Weight:

415.635 Daltons

Monoisotopic Mass:

416.3290452787 Daltons

SMILES:

CC(CCCC(C(=O)[O-])C)[CH]3(CC[CH]4([CH]2(CC=C1(CC(O)CCC(C)1[CH]2CCC(C)34))))

InChI:

1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1

InChIKey:

WVXOMPRLWLXFAP-DDMWTQRYSA-M

Synonyms

(25S)-26-carboxycholesterol

Databases

MetaCyc: CPD-19072

ChEBI: 71567

PubChem (CID): 40579074

Seed: cpd17476

HMDB: HMDB12453

MetaNetX: MNXM100990

KEGG: C17333