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Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside

PropertiesImage
MNX_IDMNXM12605 Image of MNXM12605
referencechebi:80429
formulaC43H49O22
global charge1
mol weight917.843
InChIKeyHSCDIYSCENTRGJ-KFKDDKPBSA-O
InChIInChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
SMILESCOC1=C(O)C=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C1
MNX internals
InChI (mnx)InChI=1/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 Image of MNXM12605
SMILES (mnx)[CH3:1][C@H:17]1[C@H:39]([O:65][C:30]([CH:10]=[CH:5][C:18]2=[CH:4][CH:8]=[C:20]([OH:45])[CH:7]=[CH:3]2)=[O:48])[C@@H:35]([OH:53])[C@@H:38]([OH:56])[C@H:41]([O:58][CH2:16][C@@H:29]2[C@@H:32]([OH:50])[C@H:34]([OH:52])[C@@H:37]([OH:55])[C@H:43]([O:62][C:27]3=[CH:14][C:22]4=[C:24]([CH:12]=[C:21]([OH:46])[CH:13]=[C:25]4[O:61][C@H:42]4[C@H:36]([OH:54])[C@@H:33]([OH:51])[C@H:31]([OH:49])[C@@H:28]([CH2:15][OH:44])[O:63]4)[O+:60]=[C:40]3[C:19]3=[CH:11][C:26]([O:57][CH3:2])=[C:23]([O-:47])[CH:9]=[CH:6]3)[O:64]2)[O:59]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:80429
chebi:80429
kegg.compound:C16293
keggC:C16293
HSCDIYSCENTRGJ-KFKDDKPBSA-O 		Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside

lipidmaps:LMPK12010256
lipidmapsM:LMPK12010256
HSCDIYSCENTRGJ-KFKDDKPBSA-O 		Peonanin
Peonidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside

seed.compound:cpd15009
seedM:cpd15009
HSCDIYSCENTRGJ-KFKDDKPBSA-O 		Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside
peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside

metacyc.compound:CPD-22092
metacycM:CPD-22092
HSCDIYSCENTRGJ-KFKDDKPBSA-O 		peonidin 3-O-(4-coumaroyl-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside) 5-O-glucoside
peonidin 3-O-(4-coumaroyl)-rutinoside-5-O-glucoside

keggC:M_C16293
seedM:M_cpd15009 		secondary/obsolete/fantasy identifier