BILIRUBIN DIGLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H52N4O18
Molecular Weight	936.9104
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=C(C=C)\C(NC1=O)=C\C2=C(C)C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C(CC4=C(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(C)=C(N4)\C=C6/NC(=O)C(C=C)=C6C)N2

InChI

InChIKey=SCJLWMXOOYZBTH-BTVQFETGSA-N

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

HIDE SMILES / InChI

Molecular Formula	C45H52N4O18
Molecular Weight	936.9104
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:45:40 GMT 2023` Edited by `admin` on `Sat Dec 16 08:45:40 GMT 2023`
Record UNII	9L71584RCM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BILIRUBIN DIGLUCURONIDE

Common Name

English

BILIRUBIN, DI-.BETA.-D-GLUCURONOPYRANOSYL ESTER

Common Name

English

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-.BETA.-D-GLUCOPYRANURONOSYL ESTER

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID40904013