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Pelargonidin 3-O-3'',6''-O-dimalonylglucoside

MNXM12594 is deprecated and here replaced by MNXM1366623
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1366623 Image of MNXM1366623
referencechebi:80424
formulaC27H25O16
global charge1
mol weight605.481
InChIKeyFYXSNZOHHSEKPD-MQWSOPDOSA-O
InChIInChI=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+1/t18-,23-,24-,26+,27-/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](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/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/t18-,23-,24-,26+,27-/m1/s1 Image of MNXM1366623
SMILES (mnx)[CH:1]1=[CH:3][C:12]([OH:28])=[CH:4][CH:2]=[C:11]1[C:25]1=[O+:40][C:16]2=[CH:6][C:13]([OH:29])=[CH:5][C:15]([OH:30])=[C:14]2[CH:7]=[C:17]1[O:41][C@H:27]1[C@H:24]([OH:38])[C@@H:26]([O:43][C:22]([CH2:9][C:20](=[O: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]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
IdentifierDescription

CHEBI:80424
chebi:80424
kegg.compound:C16288
keggC:C16288
FYXSNZOHHSEKPD-MQWSOPDOSA-O 		Pelargonidin 3-O-3'',6''-O-dimalonylglucoside

metacyc.compound:CPD-16544
metacycM:CPD-16544
FYXSNZOHHSEKPD-MQWSOPDOSA-L 		pelargonidin 3-O-(3",6"-O-dimalonyl-beta-glucopyranoside

keggC:M_C16288 		secondary/obsolete/fantasy identifier