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

PropertiesImage
MNX_IDMNXM73434 Image of MNXM73434
referencechebi:80431
formulaC43H49O23
global charge1
mol weight933.842
InChIKeyBXEZTCOKOLHMKY-PJUZUSDESA-O
InChIInChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O
MNX internals
InChI (mnx)InChI=1/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 Image of MNXM73434
SMILES (mnx)[c:1]12[c:2]([cH:3][c:4]([CH3:12])[cH:5][c:6]1[CH2:11][C@H:21]1[CH2:22][C@H:23]([CH2:27][CH3:28])[C@@H:24]([CH3:29])[C@@H:25]([CH3:30])[C@@H:26]1[CH3:31])[cH:10][c:9](-[c:13]1[cH:14][c:15]([CH2:32][CH3:34])[c:16]([CH3:19])[c:17]([CH3:33])[cH:18]1)[c:8]([CH2:20][C@@H:35]1[C@@H:36]([CH3:42])[C@H:37]([OH:44])[C@H:38]([CH3:41])[C@@H:39]([CH2:43][O:45][O@:46]3[O@@:47]([OH:55])[O:48]([OH:54])[O@@:49]([O:53][O:56](/[O:57]=[O:58]/[O:59]4=[O+:61][O:62]=[O:63]([OH:66])[O:64]=[O:65]4)=[O:60])[O@:50]([OH:52])[O:51]3)[CH2:40]1)[cH:7]2
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
IdentifierDescription

seed.compound:cpd15011
seedM:cpd15011
CHEBI:80431
chebi:80431
kegg.compound:C16295
keggC:C16295
BXEZTCOKOLHMKY-PJUZUSDESA-O 		Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
hmdb:HMDB0038095
BXEZTCOKOLHMKY-PJUZUSDESA-O 		Petanin
2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium
Petunidin 3-O-[6-O-(4-O-(e)-P-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside
Petunidin 3-O-b-D-glucopyranoside
Petunidin 3-O-beta-D-glucopyranoside
Petunidin-3-glucoside

lipidmaps:LMPK12010362
lipidmapsM:LMPK12010362
BXEZTCOKOLHMKY-PJUZUSDESA-O 		Petanin
Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside

metacyc.compound:CPD-22093
metacycM:CPD-22093
BXEZTCOKOLHMKY-PJUZUSDESA-O 		petunidin 3-O-(4-coumaroyl-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside) 5-O-glucoside
petunidin 3-O-(4-coumaroyl)-rutinoside-5-O-glucoside

hmdb:HMDB38095
keggC:M_C16295
seedM:M_cpd15011 		secondary/obsolete/fantasy identifier