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Cyanidin 3-O-3'',6''-O-dimalonylglucoside

PropertiesImage
MNX_IDMNXM1583794 Image of MNXM1583794
referencechebi:80425
formulaC27H25O17
global charge1
mol weight621.48
InChIKeyCXGHPQSURHQOBH-MQWSOPDOSA-O
InChIInChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)CC(=O)O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/t18-,23-,24-,26+,27-/m1/s1 Image of MNXM1583794
SMILES (mnx)[cH:1]1[cH:2][c:13]([OH:29])[c:15]([OH:31])[cH:3][c:10]1-[c:25]1[c:17]([O:42][C@H:27]2[C@H:24]([OH:39])[C@@H:26]([O:44][C:22]([CH2:8][C:20](=[O:34])[OH:35])=[O:37])[C@H:23]([OH:38])[C@@H:18]([CH2:9][O:40][C:21]([CH2:7][C:19]([OH:32])=[O:33])=[O:36])[O:43]2)[cH:6][c:12]2[c:14]([OH:30])[cH:4][c:11]([OH:28])[cH:5][c:16]2[o+:41]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:80425
chebi:80425
kegg.compound:C16289
keggC:C16289
CXGHPQSURHQOBH-MQWSOPDOSA-O 		Cyanidin 3-O-3'',6''-O-dimalonylglucoside

lipidmaps:LMPK12010138
lipidmapsM:LMPK12010138
CXGHPQSURHQOBH-MQWSOPDOSA-O 		Cyanidin 3-(3'',6''-dimalonylglucoside)
hmdb:HMDB0030096
CXGHPQSURHQOBH-MQWSOPDOSA-O 		Cyanidin 3-(3'',6''-dimalonylglucoside)
3,3',4',5,7-Pentahydroxyflavylium(1+)
3-O-(3,6-Di-O-malonyl-b-D-glucopyranoside)
3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda⁴-chromen-1-ylium
Cyanidin 3-O-(3,6-di-O-malonyl-b-D-glucopyranoside)

hmdb:HMDB30096
keggC:M_C16289 		secondary/obsolete/fantasy identifier