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1,2-di-O-sinapoyl beta-D-glucose

PropertiesImage
MNX_IDMNXM4216 Image of MNXM4216
referencechebi:27993
formulaC28H32O14
global charge0
mol weight592.55
InChIKeyKQDOTXAUJBODDM-STUNQXDBSA-N
InChIInChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O
MNX internals
InChI (mnx)InChI=1/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 Image of MNXM4216
SMILES (mnx)[CH3:1][O:36][C:16]1=[C:23]([OH:32])[C:17]([O:37][CH3:2])=[CH:10][C:14](/[CH:5]=[CH:7]/[C:21](=[O:30])[O:41][C@@H:27]2[C@@H:26]([OH:35])[C@H:25]([OH:34])[C@@H:20]([CH2:13][OH:29])[O:40][C@H:28]2[O:42][C:22](/[CH:8]=[CH:6]/[C:15]2=[CH:11][C:18]([O:38][CH3:3])=[C:24]([OH:33])[C:19]([O:39][CH3:4])=[CH:12]2)=[O:31])=[CH:9]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:27993
chebi:27993
KQDOTXAUJBODDM-STUNQXDBSA-N 		1,2-di-O-sinapoyl beta-D-glucose
1,2-Bis-O-sinapoyl-beta-D-glucoside
1,2-bis-O-sinapoyl-beta-D-glucoside
1,2-di-O-sinapoyl-beta-D-glucose
1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose
sinapoyl 2-O-sinapoyl-beta-D-glucoside

kegg.compound:C04275
keggC:C04275
KQDOTXAUJBODDM-STUNQXDBSA-N 		1,2-Bis-O-sinapoyl-beta-D-glucose
1,2-Bis-O-sinapoyl-beta-D-glucoside

seed.compound:cpd02622
seedM:cpd02622
KQDOTXAUJBODDM-STUNQXDBSA-N 		1,2-Bis-O-sinapoyl-beta-D-glucoside
1,2-bis-O-sinapoyl-beta-D-glucoside
1,2-di-O-sinapoyl-beta-D-glucose

metacyc.compound:12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE
metacycM:12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE
KQDOTXAUJBODDM-STUNQXDBSA-N 		1,2-di-O-sinapoyl-beta-D-glucose
1,2-bis-O-sinapoyl-beta-D-glucoside

chebi:11142
chebi:18870
chebi:487
keggC:M_C04275
seedM:M_cpd02622 		secondary/obsolete/fantasy identifier