Search MNXref
 Feedback

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

MNXM6373 is deprecated and here replaced by MNXM1368885
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368885 Image of MNXM1368885
referencechebi:31965
formulaC24H23O13
global charge1
mol weight519.435
InChIKeyXLZUBCUKXQFBKB-JZWLZXDTSA-O
InChIInChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/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=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/t17-,20-,21+,22-,24-/m1/s1 Image of MNXM1368885
SMILES (mnx)[CH:1]1=[CH:3][C:11]([OH:25])=[CH:4][CH:2]=[C:10]1[C:23]1=[O+:35][C:15]2=[CH:6][C:12]([OH:26])=[CH:5][C:14]([OH:27])=[C:13]2[CH:7]=[C:16]1[O:36][C@H:24]1[C@H:22]([OH:33])[C@@H:21]([OH:32])[C@H:20]([OH:31])[C@@H:17]([CH2:9][O:34][C:19]([CH2:8][C:18](=[O:28])[O-:29])=[O:30])[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:31965
chebi:31965
XLZUBCUKXQFBKB-JZWLZXDTSA-O 		pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)

lipidmaps:LMPK12010030
lipidmapsM:LMPK12010030
XLZUBCUKXQFBKB-JZWLZXDTSA-O 		Pelargonidin 3-(6''-malonylglucoside)
hmdb:HMDB0303647
XLZUBCUKXQFBKB-JZWLZXDTSA-O 		Pelargonidin 3-(6''-malonylglucoside)
3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
Pelargonidin 3-O-(6-O-malonyl-b-D-glucoside)
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)

kegg.compound:C12642
keggC:C12642
XLZUBCUKXQFBKB-JZWLZXDTSA-O 		Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)

metacyc.compound:CPD-7149
metacycM:CPD-7149
XLZUBCUKXQFBKB-JZWLZXDTSA-M 		pelargonidin-3-O-(6"-O-malonyl-beta-D-glucoside)

keggC:M_C12642 		secondary/obsolete/fantasy identifier