Bilirubin diglucuronide

CAS Registry Number®

17459-92-6

CAS Name

Bilirubin diglucuronide

Molecular Formula

C45H52N4O18

Molecular Mass

936.91

Cite this Page

Bilirubin diglucuronide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=17459-92-6 (retrieved 2024-11-24) (CAS RN: 17459-92-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1

InChIKey

InChIKey=SCJLWMXOOYZBTH-BTVQFETGSA-N

SMILES

C(C1=C(CCC(O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)=O)C(C)=C(/C=C\3/C(C=C)=C(C)C(=O)N3)N1)C4=C(CCC(O[C@@H]5O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]5O)=O)C(C)=C(/C=C\6/C(C)=C(C=C)C(=O)N6)N4

Canonical SMILES

O=C(O)C1OC(OC(=O)CCC2=C(NC(C=C3NC(=O)C(=C3C=C)C)=C2C)CC=4NC(C=C5NC(=O)C(C=C)=C5C)=C(C4CCC(=O)OC6OC(C(=O)O)C(O)C(O)C6O)C)C(O)C(O)C1O

Other Names for this Substance

  • 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, 8,12-di-β-D-glucopyranuronosyl ester
  • Biline-8,12-dipropionic acid, 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-, di-β-D-glucopyranuronosyl ester
  • 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, di-β-D-glucopyranuronosyl ester
  • Bilirubin, di-β-D-glucuronopyranosyl ester
  • Bilirubin diglucuronide

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Deleted or Replaced CAS Registry Numbers

14209-46-2, 21462-38-4, 25360-08-1, 26014-21-1, 26365-26-4, 28061-50-9, 30142-41-7, 30677-06-6, 30796-63-5, 69401-12-3, 77519-31-4, 78248-78-9

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