3-α-hydroxyglycyrrhetinate

Chemical Formula:

C₃₀H₄₅O₄

Molecular Weight:

469.683 Daltons

Monoisotopic Mass:

470.33960996499997 Daltons

SMILES:

CC5(C(CCC2(C(CCC3(C)(C4(C)(CCC1(CCC(C)(C([O-])=O)CC1C(=CC(=O)C23)4)(C))))5)(C))O)(C)

InChI:

1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,22-,23?,26-,27+,28+,29-,30-/m1/s1

InChIKey:

MPDGHEJMBKOTSU-IXFRKVTASA-M

Databases

MetaCyc: 3-ALPHA-HYDROXYGLYCYRRHETINATE

PubChem (CID): 90658334

ChEBI: 57729

CAS: 1449-05-4

NCI: 35350

KEGG: C03930

Seed: cpd02445

MetaNetX: MNXM3855