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Pelargonidin 3-(2-(6-caffeylglucosyl)-6-caffeylglucoside)-5-glucoside

PropertiesImage
MNX_IDMNXM23238 Image of MNXM23238
referencelipidmapsM:LMPK12010072
formulaC51H53O26
global charge1
mol weight1081.959
InChIKeyVFGAHYZGQSWYGB-RPCOPJSUSA-O
InChIInChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)29(57)13-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,59,60)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1
SMILESO=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)O[C@H](COC(=O)/C=C/C3=CC=C(O)C(O)=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)29(57)13-21/h1-17,34-36,39-46,48-52,61-68H,18-20H2,(H5-,53,54,55,56,57,58,59,60)/b11-3?/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1 Image of MNXM23238
SMILES (mnx)[CH:1]1=[CH:9][C:27]([OH:55])=[C:29]([OH:57])[CH:13]=[C:21]1[CH:3]=[CH:11][C:37]([O-:59])=[O+:69][CH2:19][C@@H:35]1[C@@H:40]([OH:62])[C@H:43]([OH:65])[C@@H:46]([OH:68])[C@H:50]([O:77][C@@H:48]2[C@@H:44]([OH:66])[C@H:41]([OH:63])[C@@H:36]([CH2:20][O:70][C:38]([CH:12]=[CH:4][C:22]3=[CH:14][C:30]([OH:58])=[C:28]([OH:56])[CH:10]=[CH:2]3)=[O:60])[O:76][C@H:51]2[O:73][C:33]2=[CH:17][C:26]3=[C:31]([CH:15]=[C:25]([OH:54])[CH:16]=[C:32]3[O:72][C@H:49]3[C@H:45]([OH:67])[C@@H:42]([OH:64])[C@H:39]([OH:61])[C@@H:34]([CH2:18][OH:52])[O:74]3)[O:71][C:47]2=[C:23]2[CH:5]=[CH:7][C:24](=[O:53])[CH:8]=[CH:6]2)[O:75]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

lipidmaps:LMPK12010072
lipidmapsM:LMPK12010072
VFGAHYZGQSWYGB-RPCOPJSUSA-O 		Pelargonidin 3-(2-(6-caffeylglucosyl)-6-caffeylglucoside)-5-glucoside
3,5,7,4'-Tetrahydroxyflavylium 3- (2- (6-caffeylglucosyl) -6-caffeylglucoside) -5-glucoside
Ipomoea Red anthocyanin 4
Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside]-5-O-(beta-D-glucopyranoside)
hmdb:HMDB0301995
VFGAHYZGQSWYGB-RPCOPJSUSA-O 		Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)
3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium
Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-b-D-glucopyranosyl)-6-O-(e)-caffeoyl-b-D-glucopyranoside] 5-O-(b-D-glucopyranoside)
Pelargonidin 3-O-[2-O-(6-(e)-caffeoyl-beta-D-glucopyranosyl)-6-O-(e)-caffeoyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside)