EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:76120 - (2S,3S)-trans-fertaric acid

ChEBI IDCHEBI:76120
ChEBI Name(2S,3S)-trans-fertaric acid
Stars
ASCII Name(2S,3S)-trans-fertaric acid
DefinitionA cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid.
Last Modified29 January 2016
Submittermwilliams
DownloadsMolfile
FormulaC14H14O9
Net Charge0
Average Mass326.257
Monoisotopic Mass326.06378
SMILESCOc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@H](O)C(=O)O)ccc1O
InChIInChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1
InChIKeyXIWXUSFCUBAMFH-SCBUBVSKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(2S,3S)-trans-fertaric acid (CHEBI:76120) has functional parent trans-ferulic acid (CHEBI:17620)
(2S,3S)-trans-fertaric acid (CHEBI:76120) has functional parent D-tartaric acid (CHEBI:15672)
(2S,3S)-trans-fertaric acid (CHEBI:76120) is a fertaric acid (CHEBI:91032)
(2S,3S)-trans-fertaric acid (CHEBI:76120) is enantiomer of (2R,3R)-trans-fertaric acid (CHEBI:76116)
Incoming Relation(s)
(2R,3R)-trans-fertaric acid (CHEBI:76116) is enantiomer of (2S,3S)-trans-fertaric acid (CHEBI:76120)
IUPAC Name 
(2S,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid