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5-O-sinapoylquinic acid

PropertiesImage
MNX_IDMNXM151422 Image of MNXM151422
referencechebi:75497
formulaC18H22O10
global charge0
mol weight398.364
InChIKeyDTJWTKVKHOJHJK-RVBNATNPSA-N
InChIInChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15-,18+/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)=CC(OC)=C1O
MNX internals
InChI (mnx)InChI=1/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15-,18+/m1/s1 Image of MNXM151422
SMILES (mnx)[CH3:1][O:26][C:11]1=[C:16]([OH:22])[C:12]([O:27][CH3:2])=[CH:6][C:9](/[CH:3]=[CH:4]/[C:14](=[O:20])[O:28][C@@H:13]2[CH2:8][C@@:18]([C:17](=[O:23])[OH:24])([OH:25])[CH2:7][C@@H:10]([OH:19])[C@H:15]2[OH:21])=[CH:5]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

CHEBI:75497
chebi:75497
DTJWTKVKHOJHJK-RVBNATNPSA-N 		5-O-sinapoylquinic acid
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
hmdb:HMDB0301714
DTJWTKVKHOJHJK-RVBNATNPSA-N 		5-Sinapoylquinic acid
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
5-O-Sinapoylquinate
5-Sinapoylquinate