Met008667: Noravicholic acid

Metabolite Information

Name

Noravicholic acid

IUPAC Name

(3R)-3-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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]butanoic acid

Molecular Formula

C23H38O5

Molecular Weight

394.5

Exact Mass

394.2719243

SMILES

CC(CC(=O)O)C1C(CC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O

InChIKey

ISTFBECBMPJDPY-VMHPPZJZSA-N

InChI

InChI=1S/C23H38O5/c1-12(8-19(27)28)21-18(26)11-16-20-15(5-7-23(16,21)3)22(2)6-4-14(24)9-13(22)10-17(20)25/h12-18,20-21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15+,16+,17-,18-,20-,21+,22+,23+/m1/s1