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

PropertiesImage
MNX_IDMNXM1583640 Image of MNXM1583640
referencechebi:80430
formulaC42H47O23
global charge1
mol weight919.815
InChIKeyYLRJRFOZRJMCAN-HELXGBBCSA-O
InChIInChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1
MNX internals
InChI (mnx)InChI=1/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 Image of MNXM1583640
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])[CH:26]1[CH3:31])[cH:10][c:9](-[c:13]1[cH:14][c:15]([CH3:32])[c:16]([CH3:19])[c:17]([CH3:33])[cH:18]1)[c:8]([CH2:20][C@@H:34]1[C@@H:35]([CH3:41])[C@H:36]([OH:43])[C@H:37]([CH3:40])[C@@H:38]([CH2:42][O:44][O@:45]3[O@:46]([OH:54])[O@@:47]([OH:53])[O:48]([O:52][O:55](/[O:56]=[O:57]/[O:58]4=[O+:60][O:61]=[O:62]([OH:65])[O:63]=[O:64]4)=[O:59])[O@:49]([OH:51])[O:50]3)[CH2:39]1)[cH:7]2
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

seed.compound:cpd15010
seedM:cpd15010
CHEBI:80430
chebi:80430
kegg.compound:C16294
keggC:C16294
YLRJRFOZRJMCAN-HELXGBBCSA-O 		Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside
hmdb:HMDB0301991
YLRJRFOZRJMCAN-HELXGBBCSA-O 		Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda⁴-chromen-1-ylium

lipidmaps:LMPK12010304
lipidmapsM:LMPK12010304
YLRJRFOZRJMCAN-HELXGBBCSA-O 		Violanin
3,5,7,3',4',5'-Hexahydroxyflavylium 3-[6-(4-(E)-p-coumarylrhamnosyl) glucoside]-5-glucoside
Delphinidin 3-[6-(4-(E)-p-coumarylrhamnosyl) glucoside]-5-glucoside

keggC:M_C16294
seedM:M_cpd15010 		secondary/obsolete/fantasy identifier