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pelargonidin 3-O-sophoroside

MNXM20335 is deprecated and here replaced by MNXM732304
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM732304 Image of MNXM732304
referencechebi:134007
formulaC27H31O15
global charge1
mol weight595.53
InChIKeyHASVPNDDKSXPGU-WGNLCONDSA-O
InChIInChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 Image of MNXM732304
SMILES (mnx)[CH:1]1=[CH:3][C:11]([OH:30])=[CH:4][CH:2]=[C:10]1[C:24]1=[O+:38][C:15]2=[CH:6][C:12]([OH:31])=[CH:5][C:14]([O-:32])=[C:13]2[CH:7]=[C:16]1[O:39][C@H:27]1[C@H:25]([O:42][C@H:26]2[C@H:23]([OH:37])[C@@H:21]([OH:35])[C@H:19]([OH:33])[C@@H:17]([CH2:8][OH:28])[O:40]2)[C@@H:22]([OH:36])[C@H:20]([OH:34])[C@@H:18]([CH2:9][OH:29])[O:41]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:134007
chebi:134007
HASVPNDDKSXPGU-WGNLCONDSA-O 		pelargonidin 3-O-sophoroside
5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Pelargonidin 3-sophoroside

kegg.compound:C16305
keggC:C16305
HASVPNDDKSXPGU-WGNLCONDSA-O 		Pelargonidin 3-O-sophoroside

lipidmaps:LMPK12010018
lipidmapsM:LMPK12010018
HASVPNDDKSXPGU-WGNLCONDSA-O 		Pelargonidin 3-sophoroside

metacyc.compound:CPD-7843
metacycM:CPD-7843
HASVPNDDKSXPGU-WGNLCONDSA-N 		pelargonidin 3-O-sophoroside

chebi:80437
keggC:M_C16305 		secondary/obsolete/fantasy identifier