Delphinidin 3-glucoside-5-(6-acetylglucoside)

Properties Image MNX_ID MNXM25670 reference lipidmapsM:LMPK12010343 formula C29H33O18 global charge 1 mol weight 669.565 InChIKey RKQATBHJDHXYOM-BTXJZROQSA-O InChI InChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 SMILES CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 SMILES (mnx) [CH3:1][C:9](=[O:31])[O:42][CH2:8][C@@H:19]1[C@@H:22]([OH:37])[C@H:24]([OH:39])[C@@H:26]([OH:41])[C@H:28]([O:44][C:16]2=[CH:5][C:11]([OH:32])=[CH:4][C:15]3=[C:12]2[CH:6]=[C:17]([O:45][C@H:29]2[C@H:25]([OH:40])[C@@H:23]([OH:38])[C@H:21]([OH:36])[C@@H:18]([CH2:7][OH:30])[O:46]2)[C:27]([C:10]2=[CH:2][C:13]([OH:33])=[C:20]([O-:35])[C:14]([OH:34])=[CH:3]2)=[O+:43]3)[O:47]1

Parent-child relations graph

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