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pelargonin

PropertiesImage
MNX_IDMNXM1584309 Image of MNXM1584309
referencechebi:133365
formulaC27H31O15
global charge1
mol weight595.53
InChIKeySLCKJKWFULXZBD-ZOTFFYTFSA-O
InChIInChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILESOC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 Image of MNXM1584309
SMILES (mnx)[cH:1]1[cH:3][c:11]([OH:30])[cH:4][cH:2][c:10]1-[c:25]1[c:16]([O:40][C@H:27]2[C@H:24]([OH:37])[C@@H:22]([OH:35])[C@H:20]([OH:33])[C@@H:18]([CH2:9][OH:29])[O:42]2)[cH:7][c:13]2[c:14]([cH:5][c:12]([OH:31])[cH:6][c:15]2[O:39][C@H:26]2[C@H:23]([OH:36])[C@@H:21]([OH:34])[C@H:19]([OH:32])[C@@H:17]([CH2:8][OH:28])[O:41]2)[o+:38]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:133365
chebi:133365
SLCKJKWFULXZBD-ZOTFFYTFSA-O 		pelargonin
3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside
Pelargonidin 3,5-di-beta-D-glucopyranoside
Pelargonidin 3,5-di-beta-D-glucoside
Pelargonidin 3,5-diglucoside
pelargonidin 3,5-O-diglucoside
pelargonidin 3,5-di-O-beta-D-glucoside
pelargonidin 3,5-di-O-beta-glucoside

vmhM:pgdnbdg
vmhM:pgdnbdg
vmhmetabolite:pgdnbdg
vmhmetabolite:pgdnbdg
SLCKJKWFULXZBD-ZOTFFYTFSA-O 		Pelargonidin 3,5-di-beta-D-glucoside
hmdb:HMDB0033681
SLCKJKWFULXZBD-ZOTFFYTFSA-O 		Pelargonin
3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium
Pelargonidin 3,5-O-diglucoside
Pelargonidin 3,5-di-O-b-D-glucoside
Pelargonidin 3,5-di-O-b-glucoside
Pelargonidin 3,5-di-O-beta-D-glucoside
Pelargonidin 3,5-di-O-beta-glucoside
Pelargonidin 3,5-di-O-glucoside
Pelargonidin 3,5-di-b-D-glucopyranoside
Pelargonidin 3,5-di-b-D-glucoside
Pelargonidin 3,5-di-beta-D-glucopyranoside
Pelargonidin 3,5-di-beta-D-glucoside
Pelargonidin 3,5-diglucoside
Pelargonidin 3-O-glucoside-5-O-glucoside
Pelargonidin-3,5-di-O-diglucoside
Pelargonin (glycoside)
Pelargonin chloride

lipidmaps:LMPK12010015
lipidmapsM:LMPK12010015
SLCKJKWFULXZBD-ZOTFFYTFSA-O 		Pelargonin
3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
Pelargonidin 3,5-di-beta-D-glucoside
Pelargonidin 3,5-diglucoside

kegg.compound:C08725
keggC:C08725
SLCKJKWFULXZBD-ZOTFFYTFSA-O 		Pelargonin
Pelargonidin 3,5-di-beta-D-glucoside

hmdb:HMDB33681
chebi:7951
keggC:M_C08725
vmhM:M_pgdnbdg 		secondary/obsolete/fantasy identifier