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(4E,15E)-bilirubin IXalpha C8-beta-D-glucuronoside

MNXM728229 is deprecated and replaced by MNXM1103949
PropertiesImage
MNX_IDMNXM1103949 Image of MNXM1103949
referencechebi:57767
formulaC39H42N4O12
global charge-2
mol weight758.781
InChIKeyARBDURHEPGRPSR-GEADQAOESA-L
InChIInChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1
SMILESC=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)[O-])=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/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 Image of MNXM1103949
SMILES (mnx)[CH2:1]=[CH:7][C:20]1=[C:19]([CH3:6])[C:36]([OH:50])=[N:43]/[C:27]1=[CH:14]/[C:25]1=[C:18]([CH3:5])[C:23]([CH2:10][CH2:12][C:31](=[O:46])[O:54][C@H:39]2[C@H:34]([OH:49])[C@@H:32]([OH:47])[C@H:33]([OH:48])[C@@H:35]([C:38](=[O:52])[OH:53])[O:55]2)=[C:29]([CH2:15][C:28]2=[C:22]([CH2:9][CH2:11][C:30](=[O:44])[OH:45])[C:17]([CH3:4])=[C:24](/[CH:13]=[C:26]3\[C:16]([CH3:3])=[C:21]([CH:8]=[CH2:2])[C:37]([OH:51])=[N:42]3)[NH:40]2)[NH:41]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 14
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57767
chebi:57767
ARBDURHEPGRPSR-GEADQAOESA-L 		(4E,15E)-bilirubin IXalpha C8-beta-D-glucuronoside
1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate
mono(glucosyluronic acid)bilirubin dianion
mono(glucosyluronic acid)bilirubin(2-)

bigg.metabolite:bilglcur
biggM:bilglcur
ARBDURHEPGRPSR-GEADQAOESA-L 		Bilirubin monoglucuronide

sabiork.compound:6585
sabiorkM:6585
ARBDURHEPGRPSR-GEADQAOESA-N 		Bilirubin-glucuronoside
BMGa
Bilirubin monoglucuronide

kegg.compound:C03374
keggC:C03374
ARBDURHEPGRPSR-GEADQAOESA-L 		Bilirubin-glucuronoside
Bilirubin monoglucuronide

seed.compound:cpd02141
seedM:cpd02141
ARBDURHEPGRPSR-GEADQAOESA-L 		Bilirubin-glucuronoside
Bilirubin monoglucuronide
C12-beta-glucuronosyl-bilirubin-IX alpha
bilirubin glucuronoside (C12 isomer)
bilirubin monoglucuronide
bilirubin monoglucuronide (C12 isomer)
bilirubin-glucuronoside

metacyc.compound:BILIRUBIN-GLUCURONOSIDE
metacycM:BILIRUBIN-GLUCURONOSIDE
ARBDURHEPGRPSR-GEADQAOESA-L 		C12-beta-glucuronosyl-bilirubin-IX alpha
bilirubin glucuronoside (C12 isomer)
bilirubin monoglucuronide (C12 isomer)
hmdb:HMDB0060169
ARBDURHEPGRPSR-GEADQAOESA-L 		Mono(glucosyluronic acid)bilirubin
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Bilirubin glucuronide
Bilirubin monoglucuronide
Bilirubin, glucuronic acid conjugates
mono(Glucosyluronate)bilirubin

reactome:R-ALL-159160
reactomeM:R-ALL-159160
reactome:R-ALL-5679017
reactomeM:R-ALL-5679017
reactome:R-ALL-5679026
reactomeM:R-ALL-5679026
CHEBI:16427
chebi:16427
ARBDURHEPGRPSR-GEADQAOESA-N 		mono(glucosyluronic acid)bilirubin
1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid
Bilirubin glucuronate
Bilirubin glucuronide
Bilirubin monoglucuronide
Bilirubin-glucuronoside

hmdb:HMDB60169
chebi:13900
chebi:22874
chebi:3101
biggM:M_bilglcur
keggC:M_C03374
seedM:M_cpd02141 		secondary/obsolete/fantasy identifier