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Pelargonidin 3,7-di-O-beta-D-glucoside

MNXM25709 is deprecated and here replaced by MNXM1368869
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1368869 Image of MNXM1368869
referencekeggC:C20495
formulaC27H31O15
global charge1
mol weight595.53
InChIKeyWPXSQNMAMZEQBN-ZOTFFYTFSA-O
InChIInChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILESOC[C@H]1O[C@@H](OC2=CC(O)=C3C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC=C(O)C=C4)=[O+]C3=C2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 Image of MNXM1368869
SMILES (mnx)[CH:1]1=[CH:3][C:11]([OH:30])=[CH:4][CH:2]=[C:10]1[C:25]1=[O+:39][C:15]2=[CH:6][C:12]([O:38][C@H:26]3[C@H:23]([OH:36])[C@@H:21]([OH:34])[C@H:19]([OH:32])[C@@H:17]([CH2:8][OH:28])[O:41]3)=[CH:5][C:14]([O-:31])=[C:13]2[CH:7]=[C:16]1[O:40][C@H:27]1[C@H:24]([OH:37])[C@@H:22]([OH:35])[C@H:20]([OH:33])[C@@H:18]([CH2:9][OH:29])[O:42]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

kegg.compound:C20495
keggC:C20495
WPXSQNMAMZEQBN-ZOTFFYTFSA-O 		Pelargonidin 3,7-di-O-beta-D-glucoside

lipidmaps:LMPK12010070
lipidmapsM:LMPK12010070
WPXSQNMAMZEQBN-ZOTFFYTFSA-O 		Pelargonidin 3,7-di-glucoside

metacyc.compound:CPD-15289
metacycM:CPD-15289
WPXSQNMAMZEQBN-ZOTFFYTFSA-N 		pelargonidin 3,7-di-O-beta-D-glucoside

keggC:M_C20495 		secondary/obsolete/fantasy identifier