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Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside

PropertiesImage
MNX_IDMNXM58647 Image of MNXM58647
referencelipidmapsM:LMPK12111824
formulaC44H50O25
global charge0
mol weight978.859
InChIKeyJLYSGWXWSOZJMT-NLNDJUBDSA-N
InChIInChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=C(C3=O)C(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C4)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(OC)=C1O
MNX internals
InChI (mnx)InChI=1/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43-,44+/m1/s1 Image of MNXM58647
SMILES (mnx)[CH3:1][O:60][C:22]1=[C:29]([OH:51])[C:23]([O:61][CH3:2])=[CH:10][C:16](/[CH:3]=[CH:8]/[C:27](=[O:50])[O:67][C@@H:40]2[C@@H:35]([OH:57])[C@H:31]([OH:53])[C@@H:26]([CH2:15][OH:47])[O:66][C@H:44]2[O:68][C:39]2=[C:38]([C:17]3=[CH:5][CH:7]=[C:18]([OH:48])[CH:6]=[CH:4]3)[O:63][C:21]3=[CH:12][C:19]([O:62][C@H:43]4[C@H:41]([O:69][C@H:42]5[C@H:37]([OH:59])[C@@H:34]([OH:56])[C@H:30]([OH:52])[C@@H:24]([CH2:13][OH:45])[O:64]5)[C@@H:36]([OH:58])[C@H:32]([OH:54])[C@@H:25]([CH2:14][OH:46])[O:65]4)=[CH:11][C:20]([OH:49])=[C:28]3[C:33]2=[O:55])=[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:LMPK12111824
lipidmapsM:LMPK12111824
JLYSGWXWSOZJMT-NLNDJUBDSA-N 		Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside

CHEBI:184405
chebi:184405
JLYSGWXWSOZJMT-FPYGCLRLSA-N 		2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
[2-[7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
hmdb:HMDB0038770
JLYSGWXWSOZJMT-FPYGCLRLSA-N 		Kaempferol 3-(sinapoylglucoside) 7-sophoroside
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside

hmdb:HMDB38770 		secondary/obsolete/fantasy identifier