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Peonidin 3-(6'-malonylglucoside)-5-glucoside

PropertiesImage
MNX_IDMNXM22729 Image of MNXM22729
referencelipidmapsM:LMPK12010249
formulaC31H35O19
global charge1
mol weight711.602
InChIKeyAEMHVTCADJQUIP-UPJXQTEWSA-O
InChIInChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
SMILESCOC1=C(O)C=CC(C2=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=C1
MNX internals
InChI (mnx)InChI=1/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 Image of MNXM22729
SMILES (mnx)[CH3:1][O:44][C:17]1=[C:14]([OH:34])[CH:3]=[CH:2][C:11]([C:29]2=[O+:46][C:15]3=[C:13]([CH:7]=[C:18]2[O:48][C@H:31]2[C@H:28]([OH:43])[C@@H:26]([OH:41])[C@H:24]([OH:39])[C@@H:20]([CH2:10][O:45][C:22]([CH2:8][C:21](=[O:35])[O-:36])=[O:37])[O:50]2)[C:16]([O:47][C@H:30]2[C@H:27]([OH:42])[C@@H:25]([OH:40])[C@H:23]([OH:38])[C@@H:19]([CH2:9][OH:32])[O:49]2)=[CH:6][C:12]([OH:33])=[CH:5]3)=[CH:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

lipidmaps:LMPK12010249
lipidmapsM:LMPK12010249
AEMHVTCADJQUIP-UPJXQTEWSA-O 		Peonidin 3-(6'-malonylglucoside)-5-glucoside
2-(4-Hydroxy-3-methoxyphenyl)-3-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]-5-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium
hmdb:HMDB0301896
AEMHVTCADJQUIP-UPJXQTEWSA-O 		Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium

CHEBI:188123
chebi:188123
AEMHVTCADJQUIP-AQEAGXJDSA-O 		Peonidin 3-(6'-malonylglucoside)-5-glucoside
3-oxo-3-[[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid