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quercetin 3-O-(6-O-malonyl-beta-D-glucoside)

MNXM12833 is deprecated and here replaced by MNXM1366997
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1366997 Image of MNXM1366997
referencechebi:169948
formulaC24H20O15
global charge-2
mol weight548.409
InChIKeyNBQPHANHNTWDML-UJKBSQBPSA-L
InChIInChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1
SMILESO=C([O-])CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=C(C2=O)C(O)=CC([O-])=C3)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 Image of MNXM1366997
SMILES (mnx)[CH:1]1=[CH:2][C:10]([OH:26])=[C:11]([OH:27])[CH:3]=[C:8]1[C:22]1=[C:23]([O:39][C@H:24]2[C@H:21]([OH:35])[C@@H:20]([OH:34])[C@H:18]([OH:32])[C@@H:14]([CH2:7][O:36][C:16]([CH2:6][C:15](=[O:29])[OH:30])=[O:31])[O:38]2)[C:19](=[O:33])[C:17]2=[C:12]([OH:28])[CH:4]=[C:9]([OH:25])[CH:5]=[C:13]2[O:37]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:169948
chebi:169948
NBQPHANHNTWDML-UJKBSQBPSA-L 		quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
quercetin 3-O-(6-O-malonyl-beta-D-glucoside)(2-)

lipidmaps:LMPK12112139
lipidmapsM:LMPK12112139
NBQPHANHNTWDML-UJKBSQBPSA-N 		Quercetin 3-(6''-malonylglucoside)

kegg.compound:C12638
keggC:C12638
NBQPHANHNTWDML-UJKBSQBPSA-N 		Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
Quercetin 3-O-malonylglucoside
Quercetin-3-O-(6''-malonylglucoside)

vmhM:qrctn3mg
vmhmetabolite:qrctn3mg
NBQPHANHNTWDML-UJKBSQBPSA-N 		Quercetin 3-O-malonylglucoside
3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

seed.compound:cpd09269
seedM:cpd09269
NBQPHANHNTWDML-UJKBSQBPSA-K 		Quercetin 3-O-malonylglucoside
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
Quercetin-3-O-(6''-malonylglucoside)

CHEBI:32080
chebi:32080
NBQPHANHNTWDML-UJKBSQBPSA-N 		quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
Quercetin 3-(6''-malonylglucoside)
Quercetin 3-O-malonylglucoside
Quercetin-3-O-(6''-malonylglucoside)

metacyc.compound:CPD-21602
metacycM:CPD-21602
NBQPHANHNTWDML-UJKBSQBPSA-L 		quercetin 3-O-beta-D-(6"-O-malonyl)glucoside
quercetin 3-malonylglucoside

keggC:M_C12638
seedM:M_cpd09269
vmhM:M_qrctn3mg 		secondary/obsolete/fantasy identifier