bis(beta-glucosyluronic acid)bilirubin (CHEBI:18392)

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CHEBI:18392 - bis(β-glucosyluronic acid)bilirubin

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ChEBI ID	CHEBI:18392
ChEBI Name	bis(β-glucosyluronic acid)bilirubin
Stars
ASCII Name	bis(beta-glucosyluronic acid)bilirubin
Secondary ChEBI IDs	CHEBI:3100, CHEBI:13899, CHEBI:22871, CHEBI:22873
Last Modified	27 January 2016
Downloads	Molfile

Formula	C45H52N4O18
Net Charge	0
Average Mass	936.921
Monoisotopic Mass	936.32766
SMILES	C=CC1=C(C)/C(=C\c2nc(Cc3nc(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2C)NC1=O
WURCS	WURCS=2.0/1,2,1/[a2122A-1b_1-5]/1-1/a1n2-b1n11OCCC(CCNCC$6/10)C(/9)C=^ECC=^XCCN$13/16=O/15C=C/14C(/7)C(CCCCN$23/26)C=^ECC=^XCCN$29/32=O/31C/30C=C(/25)C(/24)CCCO2/41=O/3=O
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	SCJLWMXOOYZBTH-SDXZDYKGSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	-	PubMed (19425150)	Source: BioModels - MODEL1507180067

Roles Classification

Chemical Role:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	bis(β-glucosyluronic acid)bilirubin (CHEBI:18392) has role mouse metabolite (CHEBI:75771)
	bis(β-glucosyluronic acid)bilirubin (CHEBI:18392) is a (glucosyluronic acid)bilirubin (CHEBI:22872)
	bis(β-glucosyluronic acid)bilirubin (CHEBI:18392) is conjugate acid of bis(β-glucosyluronate)bilirubin (CHEBI:58471)
Incoming Relation(s)
	bis(β-glucosyluronate)bilirubin (CHEBI:58471) is conjugate base of bis(β-glucosyluronic acid)bilirubin (CHEBI:18392)

IUPAC Name
1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(β-D-glucopyranuronic acid)

Synonyms	Source
Bilirubin beta-diglucuronide	KEGG COMPOUND
Bilirubin-bisglucuronoside	KEGG COMPOUND

Manual Xrefs	Databases
C05787	KEGG COMPOUND

Registry Numbers	Sources
CAS:17459-92-6	KEGG COMPOUND
CAS:17459-92-6	ChemIDplus