7a-hydroxy-3-oxocholest-4-en-26-oic acid
CAS number: 115538-85-7
Synonyms:
7α-Hydroxy-3-oxo-4-cholestenoic Acid; 7α-Hydroxy-3-oxocholest-4-en-26-oic Acid
Identifiers
CAS Index Name:
Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7α)
Molecular formula:
C27H42O4
Molecular weight:
430.62
Lipid number:
C27
Smiles:
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
Isomeric Smiles:
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(C[C@H]3O)=CC(=O)CC4)(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C(O)=O)C)C)[H])[H]
InChI:
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey:
SATGKQGFUDXGAX-MYWFJNCASA-N