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bilirubin IXalpha bis-beta-D-glucuronoside

MNXM730380 is deprecated and replaced by MNXM1104084
PropertiesImage
MNX_IDMNXM1104084 Image of MNXM1104084
referencechebi:58471
formulaC45H50N4O18
global charge-2
mol weight934.905
InChIKeySCJLWMXOOYZBTH-SDXZDYKGSA-L
InChIInChI=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)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
SMILESC=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)=C(CC3=C(CCC(=O)O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C(C)=C(/C=C4/NC(=O)C(C)=C4C=C)N3)N2)NC1=O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM1104084
SMILES (mnx)[CH2:1]=[CH:7][C:20]1=[C:19]([CH3:6])[C:40]([OH:58])=[N:49]/[C:27]1=[CH:14]/[C:25]1=[C:18]([CH3:5])[C:23]([CH2:10][CH2:12][C:31](=[O:51])[O:65][C@H:45]2[C@H:37]([OH:57])[C@@H:33]([OH:53])[C@H:35]([OH:55])[C@@H:39]([C:43](=[O:62])[OH:63])[O:67]2)=[C:29]([CH2:15][C:28]2=[C:22]([CH2:9][CH2:11][C:30](=[O:50])[O:64][C@H:44]3[C@H:36]([OH:56])[C@@H:32]([OH:52])[C@H:34]([OH:54])[C@@H:38]([C:42](=[O:60])[OH:61])[O:66]3)[C:17]([CH3:4])=[C:24](/[CH:13]=[C:26]3\[C:16]([CH3:3])=[C:21]([CH:8]=[CH2:2])[C:41]([OH:59])=[N:48]3)[NH:46]2)[NH:47]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)19
in models (compartimentalized) 15
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-159149
reactomeM:R-ALL-159149
reactome:R-ALL-5679019
reactomeM:R-ALL-5679019
reactome:R-ALL-5679032
reactomeM:R-ALL-5679032
CHEBI:58471
chebi:58471
SCJLWMXOOYZBTH-SDXZDYKGSA-L 		bilirubin IXalpha bis-beta-D-glucuronoside
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(beta-D-glucopyranuronate)
bis(beta-glucosyluronate)bilirubin

bigg.metabolite:bildglcur
biggM:bildglcur
SCJLWMXOOYZBTH-SDXZDYKGSA-L 		Bilirubin beta-diglucuronide

sabiork.compound:8145
sabiorkM:8145
kegg.compound:C05787
keggC:C05787
SCJLWMXOOYZBTH-SDXZDYKGSA-L
SCJLWMXOOYZBTH-SDXZDYKGSA-N 		Bilirubin beta-diglucuronide
Bilirubin-bisglucuronoside

seed.compound:cpd03428
seedM:cpd03428
SCJLWMXOOYZBTH-SDXZDYKGSA-L 		Bilirubin-bisglucuronoside
Bilirubin beta-diglucuronide
bilirubin beta-diglucuronide
bilirubin diglucuronide
bilirubin-bisglucuronoside
bis(beta-glucosyluronate)bilirubin-IX alpha
bis(beta-glucuronosyl)bilirubin-IX alpha

metacyc.compound:BILIRUBIN-BISGLUCURONOSIDE
metacycM:BILIRUBIN-BISGLUCURONOSIDE
SCJLWMXOOYZBTH-SDXZDYKGSA-L 		bis(beta-glucosyluronate)bilirubin-IX alpha
bilirubin diglucuronide
bilirubin-bisglucuronoside
bis(beta-glucuronosyl)bilirubin-IX alpha

vmhM:bildglcur
vmhmetabolite:bildglcur
SCJLWMXOOYZBTH-SDXZDYKGSA-L 		bis(beta-glucosyluronate)bilirubin
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1

CHEBI:18392
chebi:18392
SCJLWMXOOYZBTH-SDXZDYKGSA-N 		bis(beta-glucosyluronic acid)bilirubin
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(beta-D-glucopyranuronic acid)
Bilirubin beta-diglucuronide
Bilirubin-bisglucuronoside

chebi:13899
chebi:22871
chebi:22873
chebi:3100
biggM:M_bildglcur
keggC:M_C05787
seedM:M_cpd03428
vmhM:M_bildglcur 		secondary/obsolete/fantasy identifier