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Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside

MNXM11218 is deprecated and here replaced by MNXM1364620
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364620 Image of MNXM1364620
referencechebi:80479
formulaC30H31O20
global charge1
mol weight711.558
InChIKeyQOHDMYMGZLODBT-HMYIHKNWSA-O
InChIInChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p+1/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1 Image of MNXM1364620
SMILES (mnx)[CH:1]1=[CH:2][C:12]([OH:32])=[C:14]([OH:34])[CH:3]=[C:9]1[C:25]1=[O+:46][C:15]2=[CH:5][C:10]([OH:31])=[CH:4][C:13]([OH:33])=[C:11]2[CH:6]=[C:16]1[O:47][C@H:30]1[C@H:27]([O:50][C@H:29]2[C@H:24]([OH:42])[C@@H:21]([OH:39])[C@H:23]([OH:41])[C@@H:26]([C:28](=[O:43])[O-:44])[O:49]2)[C@@H:22]([OH:40])[C@H:20]([OH:38])[C@@H:17]([CH2:8][O:45][C:19]([CH2:7][C:18](=[O:35])[OH:36])=[O:37])[O:48]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:80479
chebi:80479
kegg.compound:C16373
keggC:C16373
QOHDMYMGZLODBT-HMYIHKNWSA-O 		Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside

lipidmaps:LMPK12010150
lipidmapsM:LMPK12010150
QOHDMYMGZLODBT-HMYIHKNWSA-O 		Cyanidin 3-(6''-malonyl-2''-glucuronosylglucoside)
3,5,7,3',4'-Pentahydroxyflavylium 3-(6"-malonyl-2"-glucuronosylglucoside)

keggC:M_C16373 		secondary/obsolete/fantasy identifier