3-Caffeoylpelargonidin 5-glucoside

Properties Image MNX_ID MNXM117390 reference chebi:168661 formula C30H27O13 global charge 1 mol weight 595.533 InChIKey KYTVPWHUQGWZRC-UHFFFAOYSA-O InChI InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1 SMILES O=C(/C=C/C1=CC(O)=C(O)C=C1)OC1=C(C2=CC=C(O)C=C2)[O+]=C2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2=C1 MNX internals InChI (mnx) InChI=1/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/b8-2?/t24?,26?,27?,28?,30? SMILES (mnx) [CH:1]1=[CH:7][C:19]([OH:34])=[C:20]([OH:35])[CH:9]=[C:14]1[CH:2]=[CH:8][C:25]([O-:36])=[O+:40][C:23]1=[CH:12][C:18]2=[C:21]([CH:10]=[C:17]([OH:33])[CH:11]=[C:22]2[O:42][CH:30]2[CH:28]([OH:39])[CH:27]([OH:38])[CH:26]([OH:37])[CH:24]([CH2:13][OH:31])[O:43]2)[O:41][C:29]1=[C:15]1[CH:3]=[CH:5][C:16](=[O:32])[CH:6]=[CH:4]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0