**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

pelargonidin 3-O-(3",6"-O-dimalonyl-beta-glucopyranoside

Properties Image MNX_ID MNXM1584074 reference metacycM:CPD-16544 formula C27H22O16 global charge -2 mol weight 602.457 InChIKey FYXSNZOHHSEKPD-MQWSOPDOSA-L InChI InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p-2/t18-,23-,24-,26+,27-/m1/s1 SMILES O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)CC(=O)[O-])[C@@H]1O MNX internals InChI (mnx) InChI=1/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-29,37-38H,8-10H2,(H,31,32)(H,33,34)/t18-,23-,24-,26+,27-/m1/s1 SMILES (mnx) [cH:1]1[cH:3][c:12]([OH:28])[cH:4][cH:2][c:11]1-[c:25]1[c:17]([O:41][C@H:27]2[C@H:24]([OH:38])[C@@H:26]([O:43][C:22]([CH2:9][C:20]([OH:33])=[O:34])=[O:36])[C@H:23]([OH:37])[C@@H:18]([CH2:10][O:39][C:21]([CH2:8][C:19](=[O:31])[OH:32])=[O:35])[O:42]2)[cH:7][c:14]2[c:15](=[O:30])[cH:5][c:13]([OH:29])[cH:6][c:16]-2[o:40]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

Identifier	Description
metacyc.compound:CPD-16544 metacycM:CPD-16544 FYXSNZOHHSEKPD-MQWSOPDOSA-L	pelargonidin 3-O-(3",6"-O-dimalonyl-beta-glucopyranoside
seed.compound:cpd15004 seedM:cpd15004 LLWFWNZJBGWYOK-MQWSOPDOSA-L	Pelargonidin 3-O-3'',6''-O-dimalonylglucoside pelargonidin 3-O-(3",6"-O-dimalonyl-beta-glucopyranoside
seedM:M_cpd15004	secondary/obsolete/fantasy identifier