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

MNXM5714 is deprecated and here replaced by MNXM1364317
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364317 Image of MNXM1364317
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](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(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/C1=CC=C(O)C=C1
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 MNXM1364317
SMILES (mnx)[CH3:1][C@H:15]1[C@H:38]([O:65][C:28]([CH:7]=[CH:4][C:16]2=[CH:3][CH:6]=[C:18]([OH:44])[CH:5]=[CH:2]2)=[O:48])[C@@H:34]([OH:54])[C@@H:37]([OH:57])[C@H:40]([O:58][CH2:14][C@@H:27]2[C@@H:31]([OH:51])[C@H:33]([OH:53])[C@@H:36]([OH:56])[C@H:42]([O:62][C:25]3=[CH:12][C:20]4=[C:23]([CH:10]=[C:19]([OH:45])[CH:11]=[C:24]4[O:61][C@H:41]4[C@H:35]([OH:55])[C@@H:32]([OH:52])[C@H:30]([OH:50])[C@@H:26]([CH2:13][OH:43])[O:63]4)[O+:60]=[C:39]3[C:17]3=[CH:8][C:21]([OH:46])=[C:29]([O-:49])[C:22]([OH:47])=[CH:9]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: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

metacyc.compound:CPD-22090
metacycM:CPD-22090
YLRJRFOZRJMCAN-HELXGBBCSA-N 		delphinidin 3-O-(4-coumaroyl-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside) 5-O-glucoside
delphinidin 3-O-(4-coumaroyl)-rutinoside-5-O-glucoside

keggC:M_C16294 		secondary/obsolete/fantasy identifier