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pelargonidin 3-O-beta-D-sambubioside

PropertiesImage
MNX_IDMNXM1368842 Image of MNXM1368842
referencechebi:74809
formulaC26H29O14
global charge1
mol weight565.504
InChIKeyNKUOSFBSKVBOJC-AOBOYTTNSA-O
InChIInChI=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
SMILESOC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC=C(O)C=C2)[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 Image of MNXM1368842
SMILES (mnx)[CH:1]1=[CH:3][C:11]([OH:28])=[CH:4][CH:2]=[C:10]1[C:23]1=[O+:37][C:16]2=[CH:6][C:12]([OH:29])=[CH:5][C:14]([O-:30])=[C:13]2[CH:7]=[C:17]1[O:38][C@H:26]1[C@H:24]([O:40][C@H:25]2[C@H:22]([OH:35])[C@@H:19]([OH:32])[C@H:15]([OH:31])[CH2:9][O:36]2)[C@@H:21]([OH:34])[C@H:20]([OH:33])[C@@H:18]([CH2:8][OH:27])[O:39]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

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

metacyc.compound:CPD-18091
metacycM:CPD-18091
NKUOSFBSKVBOJC-AOBOYTTNSA-M 		pelargonidin 3-O-beta-D-sambubioside
pelargonidin 3-O-[2"-O-(xylosyl)] glucoside
pelargonidin 3-sambubioside

keggC:M_C20489 		secondary/obsolete/fantasy identifier