5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside)

Properties Image MNX_ID MNXM25489 reference lipidmapsM:LMPK12010433 formula C27H23O16 global charge 1 mol weight 603.465 InChIKey QYGZGEVHEDPHDA-VFTFQOQOSA-O InChI InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1 SMILES O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C3C=C(C(=O)O)OC4=CC(O)=CC(=C43)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/t17-,21-,22+,23-,27+/m1/s1 SMILES (mnx) [CH:1]1=[CH:2][C:12]([OH:29])=[C:13]([OH:30])[CH:3]=[C:9]1[C:24]1=[C:25]([O:43][C@H:27]2[C@H:23]([OH:36])[C@@H:22]([OH:35])[C@H:21]([OH:34])[C@@H:17]([CH2:8][O:39][C:19]([CH2:7][C:18](=[O:31])[OH:32])=[O:33])[O:42]2)[C:11]2=[CH:6][C:16]([C:26]([O-:37])=[O:38])=[O+:40][C:14]3=[C:20]2[C:15](=[CH:5][C:10]([OH:28])=[CH:4]3)[O:41]1

Parent-child relations graph

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