Search MNXref
 Feedback

Peonidin 3-(6''-caffeylsophoroside)-5-glucoside

PropertiesImage
MNX_IDMNXM1102516 Image of MNXM1102516
referencelipidmapsM:LMPK12010253
formulaC43H49O24
global charge1
mol weight949.841
InChIKeyDGVPBUDMTNUREK-FRWPPZSRSA-O
InChIInChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1
SMILESCOC1=C(O)C=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC(O)=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=C1
MNX internals
InChI (mnx)InChI=1/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-,42+,43-/m1/s1 Image of MNXM1102516
SMILES (mnx)[CH3:1][O:59][C:25]1=[C:21]([OH:48])[CH:6]=[CH:4][C:17]([C:39]2=[O+:61][C:23]3=[C:19]([CH:12]=[C:26]2[O:63][C@H:43]2[C@H:40]([O:67][C@H:42]4[C@H:38]([OH:58])[C@@H:35]([OH:55])[C@H:32]([OH:52])[C@@H:28]([CH2:14][OH:45])[O:65]4)[C@@H:36]([OH:56])[C@H:33]([OH:53])[C@@H:29]([CH2:15][O:60][C:30]([CH:7]=[CH:3][C:16]4=[CH:8][C:22]([O-:49])=[C:20]([OH:47])[CH:5]=[CH:2]4)=[O:50])[O:66]2)[C:24]([O:62][C@H:41]2[C@H:37]([OH:57])[C@@H:34]([OH:54])[C@H:31]([OH:51])[C@@H:27]([CH2:13][OH:44])[O:64]2)=[CH:11][C:18]([OH:46])=[CH:10]3)=[CH:9]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:LMPK12010253
lipidmapsM:LMPK12010253
DGVPBUDMTNUREK-FRWPPZSRSA-O 		Peonidin 3-(6''-caffeylsophoroside)-5-glucoside
hmdb:HMDB0041715
DGVPBUDMTNUREK-FRWPPZSRSA-O 		Cyanidin 3-[2-(6-(E)-caffeoyl-glucoside)-glucoside] 5-glucoside
3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium
Cyanidin 3-O-(2-O-(6-O-(e)-caffeoyl-beta-D glucoside)-beta-D-glucoside)-5-O-beta-D-glucoside

CHEBI:178040
chebi:178040
DGVPBUDMTNUREK-UHFFFAOYSA-O 		Peonidin 3-caffeoyl sophoroside-5-glucoside
[3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
hmdb:HMDB0040501
DGVPBUDMTNUREK-UHFFFAOYSA-O 		YGM 5B
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda⁴-chromen-1-ylium

hmdb:HMDB40501
hmdb:HMDB41715 		secondary/obsolete/fantasy identifier