(2β,3β,4α)-3-(β-D-Glucopyranuronosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid

CAS Registry Number®

84161-90-0

CAS Name

(2β,3β,4α)-3-(β-D-Glucopyranuronosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid

Molecular Formula

C36H54O12

Molecular Mass

678.81

Cite this Page

(2β,3β,4α)-3-(β-D-Glucopyranuronosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=84161-90-0 (retrieved 2024-10-21) (CAS RN: 84161-90-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18-,19-,20+,21+,22-,23-,24+,25-,26-,28-,32+,33+,34+,35-,36-/m0/s1

InChIKey

InChIKey=QOOMNXCRAXXTJZ-AMCYRGHLSA-N

SMILES

C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@@](C(O)=O)(C)[C@@H](O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C3)[H])(CC=C5[C@@]2(C)CC[C@]6(C(O)=O)[C@]5(CC(C)(C)CC6)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O

Other Names for this Substance

  • Olean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranuronosyloxy)-2-hydroxy-, (2β,3β,4α)-
  • (2β,3β,4α)-3-(β-D-Glucopyranuronosyloxy)-2-hydroxyolean-12-ene-23,28-dioic acid
  • Celosin E
  • Medicagenic acid 3-O-β-D-glucuronide

CAS INSIGHTSTM
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