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petunidin 3-O-beta-D-glucoside

MNXM727628 is deprecated and here replaced by MNXM1371074
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1371074 Image of MNXM1371074
referencechebi:193103
formulaC22H22O12
global charge0
mol weight478.406
InChIKeyCCQDWIRWKWIUKK-QKYBYQKWSA-N
InChIInChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1
SMILESCOC1=CC(C2=[O+]C3=C(C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=CC(O)=C3)=CC(O)=C1O
MNX internals
InChI (mnx)InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 Image of MNXM1371074
SMILES (mnx)[CH3:1][O:31][C:14]1=[CH:3][C:8]([C:21]2=[O+:32][C:13]3=[CH:5][C:9]([OH:24])=[CH:4][C:11]([OH:25])=[C:10]3[CH:6]=[C:15]2[O:33][C@H:22]2[C@H:20]([OH:30])[C@@H:19]([OH:29])[C@H:18]([OH:28])[C@@H:16]([CH2:7][OH:23])[O:34]2)=[CH:2][C:12]([OH:26])=[C:17]1[O-:27]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:193103
chebi:193103
CCQDWIRWKWIUKK-QKYBYQKWSA-N 		petunidin 3-O-beta-D-glucoside
petunidin 3-O-beta-D-glucoside betaine

sabiork.compound:14175
sabiorkM:14175
kegg.compound:C12139
keggC:C12139
CCQDWIRWKWIUKK-QKYBYQKWSA-O 		Petunidin 3-O-glucoside
Petunidin 3-glucoside

lipidmaps:LMPK12010349
lipidmapsM:LMPK12010349
CCQDWIRWKWIUKK-QKYBYQKWSA-O 		Petunidin 3-glucoside
2-(3,4-Dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-(beta-D-glucopyranosyloxy)-1-benzopyrylium
hmdb:HMDB0038097
CCQDWIRWKWIUKK-QKYBYQKWSA-O 		Petunidin 3-glucoside
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Petunidin 3-O-b-D-glucopyranoside
Petunidin 3-O-b-D-glucoside
Petunidin 3-O-beta-D-glucopyranoside
Petunidin 3-O-beta-D-glucoside
Petunidin-3-glucoside

CHEBI:31985
chebi:31985
CCQDWIRWKWIUKK-QKYBYQKWSA-O 		petunidin 3-O-beta-D-glucoside
2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside
Petunidin 3-O-beta-D-glucopyranoside
Petunidin 3-glucoside

metacyc.compound:CPD-22375
metacycM:CPD-22375
CCQDWIRWKWIUKK-QKYBYQKWSA-O 		petunidin-3-O-beta-D-glucoside
petunidin-3-O-beta-D-glucopyranoside
petunidin-3-monoglucoside

hmdb:HMDB38097
keggC:M_C12139 		secondary/obsolete/fantasy identifier