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pelargonidin 3-O-beta-D-sambubioside

Properties Image MNX_ID MNXM1583688 reference chebi:74809 formula C26H29O14 global charge 1 mol weight 565.504 InChIKey NKUOSFBSKVBOJC-AOBOYTTNSA-O InChI InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNX internals InChI (mnx) InChI=1/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 SMILES (mnx) [cH:1]1[cH:3][c:11]([OH:28])[cH:4][cH:2][c:10]1-[c:23]1[c:17]([O:38][C@H:26]2[C@H:24]([O:40][C@H:25]3[C@H:22]([OH:35])[C@@H:19]([OH:32])[C@H:15]([OH:31])[CH2:9][O:36]3)[C@@H:21]([OH:34])[C@H:20]([OH:33])[C@@H:18]([CH2:8][OH:27])[O:39]2)[cH:7][c:13]2[c:14]([OH:30])[cH:5][c:12]([OH:29])[cH:6][c:16]2[o+:37]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

Identifier	Description
CHEBI:74809 chebi:74809 NKUOSFBSKVBOJC-AOBOYTTNSA-O	pelargonidin 3-O-beta-D-sambubioside 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside Pelargonidin 3-sambubioside
kegg.compound:C20489 keggC:C20489 NKUOSFBSKVBOJC-AOBOYTTNSA-O	Pelargonidin 3-O-beta-D-sambubioside
lipidmaps:LMPK12010017 lipidmapsM:LMPK12010017 NKUOSFBSKVBOJC-AOBOYTTNSA-O	Pelargonidin 3-sambubioside 3,5,7,4'-Tetrahydroxyflavylium 3-xylosyl-(1->2)-glucoside Pelargonidin 3-xylosylglucoside
keggC:M_C20489	secondary/obsolete/fantasy identifier