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4'''-demalonylsalvianin

PropertiesImage
MNX_IDMNXM1371539 Image of MNXM1371539
referencechebi:58638
formulaC39H37O21
global charge-1
mol weight841.704
InChIKeyHWGACSBPJIKSNP-KMKFZPLVSA-M
InChIInChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
SMILESO=C([O-])CC(=O)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC=C(O)C=C4)=[O+]C3=CC([O-])=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/b8-2?/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 Image of MNXM1371539
SMILES (mnx)[CH:1]1=[CH:7][C:21]([OH:42])=[C:22]([OH:43])[CH:9]=[C:16]1[CH:2]=[CH:8][C:29]([O-:46])=[O+:54][CH2:14][C@@H:26]1[C@@H:31]([OH:48])[C@H:34]([OH:51])[C@@H:36]([OH:53])[C@H:39]([O:58][C:25]2=[CH:12][C:20]3=[C:23]([CH:10]=[C:19]([OH:41])[CH:11]=[C:24]3[O:57][C@H:38]3[C@H:35]([OH:52])[C@@H:33]([OH:50])[C@H:32]([OH:49])[C@@H:27]([CH2:15][O:55][C:30]([CH2:13][C:28](=[O:44])[OH:45])=[O:47])[O:59]3)[O:56][C:37]2=[C:17]2[CH:3]=[CH:5][C:18](=[O:40])[CH:6]=[CH:4]2)[O:60]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58638
chebi:58638
HWGACSBPJIKSNP-KMKFZPLVSA-M 		4'''-demalonylsalvianin
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside
4'''-demalonylsalvianin(1-)

sabiork.compound:14672
sabiorkM:14672
kegg.compound:C12641
keggC:C12641
HWGACSBPJIKSNP-KMKFZPLVSA-O 		4'''-Demalonylsalvianin
Monodemalonylsalvianin

CHEBI:31121
chebi:31121
HWGACSBPJIKSNP-KMKFZPLVSA-O 		4'''-demalonylsalvianin
3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
4'''-Demalonylsalvianin
Monodemalonylsalvianin
pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)

lipidmaps:LMPK12010447
lipidmapsM:LMPK12010447
HWGACSBPJIKSNP-KMKFZPLVSA-O 		Monodemalonylsalvianin
3,5,7,4'-Tetrahydroxyflavylium 3- (6''-p-caffeylglucoside)-5-(6'''-malonylglucoside)
pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)

metacyc.compound:CPD-7141
metacycM:CPD-7141
HWGACSBPJIKSNP-KMKFZPLVSA-M 		monodemalonylsalvianin
4'''-demalonylsalvianin
pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)

keggC:M_C12641 		secondary/obsolete/fantasy identifier