Peonidin 3-sambubioside

Properties Image MNX_ID MNXM1103150 reference lipidmapsM:LMPK12010234 formula C27H31O15 global charge 1 mol weight 595.53 InChIKey PYUGATAPBPHGFK-UVSNCIQKSA-O InChI InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1 SMILES COC1=C(O)C=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=C1 MNX internals InChI (mnx) InChI=1/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/t15-,19-,20+,21-,22+,23-,25-,26+,27-/m1/s1 SMILES (mnx) [CH3:1][O:37][C:17]1=[C:13]([OH:30])[CH:3]=[CH:2][C:10]([C:24]2=[O+:39][C:16]3=[CH:6][C:11]([OH:29])=[CH:5][C:14]([O-:31])=[C:12]3[CH:7]=[C:18]2[O:40][C@H:27]2[C@H:25]([O:42][C@H:26]3[C@H:23]([OH:36])[C@@H:20]([OH:33])[C@H:15]([OH:32])[CH2:9][O:38]3)[C@@H:22]([OH:35])[C@H:21]([OH:34])[C@@H:19]([CH2:8][OH:28])[O:41]2)=[CH:4]1

Parent-child relations graph

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