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cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside

MNXM5108 is deprecated and here replaced by MNXM1368883
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368883 Image of MNXM1368883
referencechebi:77824
formulaC27H26O17
global charge-2
mol weight622.488
InChIKeyQLKOQFLYESIQLL-ZJNQYPEASA-L
InChIInChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
SMILESO=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC(O)=C(O)C=C4)[O+]=C4C=C([O-])C=C([O-])C4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 Image of MNXM1368883
SMILES (mnx)[CH:1]1=[CH:2][C:11]([OH:30])=[C:13]([OH:32])[CH:3]=[C:8]1[C:22]1=[O+:40][C:14]2=[CH:5][C:9]([OH:29])=[CH:4][C:12]([OH:31])=[C:10]2[CH:6]=[C:15]1[O:41][C@H:27]1[C@H:24]([O:44][C@H:26]2[C@H:21]([OH:37])[C@@H:18]([OH:34])[C@H:20]([OH:36])[C@@H:23]([C:25](=[O:38])[O-:39])[O:43]2)[C@@H:19]([OH:35])[C@H:17]([OH:33])[C@@H:16]([CH2:7][OH:28])[O:42]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77824
chebi:77824
QLKOQFLYESIQLL-ZJNQYPEASA-L 		cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside
2-(3,4-dihydroxyphenyl)-3-{[2-O-beta-(beta-D-glucopyranuronosyl)-beta-D-glucopyranosyl]oxy}chromenium-5,7-diolate
cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-)

lipidmaps:LMPK12010119
lipidmapsM:LMPK12010119
QLKOQFLYESIQLL-ZJNQYPEASA-O 		Cyanidin 3-(2''-glucuronosylglucoside)
3,5,7,3',4'-Pentahydroxyflavylium 3-(2"-glucuronosylglucoside)

kegg.compound:C19762
keggC:C19762
QLKOQFLYESIQLL-ZJNQYPEASA-O 		Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside

CHEBI:61317
chebi:61317
QLKOQFLYESIQLL-ZJNQYPEASA-N 		cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine

CHEBI:61505
chebi:61505
QLKOQFLYESIQLL-ZJNQYPEASA-O 		cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranoside

metacyc.compound:CPD-12729
metacycM:CPD-12729
QLKOQFLYESIQLL-ZJNQYPEASA-L 		cyanidin 3-O-beta-(2-O-beta-D-glucuronosyl)-beta-D-glucoside

keggC:M_C19762 		secondary/obsolete/fantasy identifier