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2-O-[(E)-sinapoyl]-D-glucarate

PropertiesImage
MNX_IDMNXM5479 Image of MNXM5479
referencechebi:58793
formulaC17H18O12
global charge-2
mol weight414.319
InChIKeyXQQYFEOTBHJJDK-GRRSETRSSA-L
InChIInChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-])=CC(OC)=C1O
MNX internals
InChI (mnx)InChI=1/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1 Image of MNXM5479
SMILES (mnx)[CH3:1][O:27][C:8]1=[C:11]([OH:19])[C:9]([O:28][CH3:2])=[CH:6][C:7](/[CH:3]=[CH:4]/[C:10](=[O:18])[O:29][C@H:15]([C@H:13]([C@@H:12]([C@@H:14]([C:16](=[O:23])[OH:24])[OH:22])[OH:20])[OH:21])[C:17](=[O:25])[OH:26])=[CH:5]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58793
chebi:58793
XQQYFEOTBHJJDK-GRRSETRSSA-L 		2-O-[(E)-sinapoyl]-D-glucarate
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate
2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate
2-O-sinapoyl-D-glucarate(2-)

metacyc.compound:O-SINAPOYLGLUCARATE
metacycM:O-SINAPOYLGLUCARATE
XQQYFEOTBHJJDK-GRRSETRSSA-L 		2-O-sinapoyl-D-glucarate
2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate
2-O-[(E)-sinapoyl]-D-glucarate
6-[4-(2-carboxyvinyl)-2,6-dimethoxy-phenoxy]-2,3,4,5- tetrahydroxy-6-oxo-hexanoic acid

CHEBI:49198
chebi:49198
XQQYFEOTBHJJDK-GRRSETRSSA-N 		2-O-sinapoyl-D-glucaric acid
2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid

seed.compound:cpd01842
seedM:cpd01842
XQQYFEOTBHJJDK-GRRSETRSSA-L 		O-Sinapoylglucarate
6-[4-(2-carboxyvinyl)-2,6-dimethoxy-phenoxy]-2,3,4,5- tetrahydroxy-6-oxo-hexanoic acid
O-sinapoylglucarate

seedM:M_cpd01842 		secondary/obsolete/fantasy identifier