Analyte Name

Tri-O-formylcholic Acid

CAS Number

2097-89-4

Molecular Formula

C27 H40 O8

Molecular Weight

492.602

Accurate Mass

492.272

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C)OC=O)OC=O

InChI

InChI=1S/C27H40O8/c1-16(4-7-24(31)32)19-5-6-20-25-21(12-23(35-15-30)27(19,20)3)26(2)9-8-18(33-13-28)10-17(26)11-22(25)34-14-29/h13-23,25H,4-12H2,1-3H3,(H,31,32)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1

IUPAC

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat