(+)-DCA-CC (CHEBI:132250)

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CHEBI:132250 - (+)-DCA-CC

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ChEBI ID	CHEBI:132250
ChEBI Name	(+)-DCA-CC
Stars
Definition	A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid.
Last Modified	12 April 2017
Submitter	Steve
Downloads	Molfile

Formula	C20H18O8
Net Charge	0
Average Mass	386.356
Monoisotopic Mass	386.10017
SMILES	COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2C(=O)O)ccc1O
InChI	InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1
InChIKey	JTHPLBUVRLOJBB-KCILRPRFSA-N

Species of Metabolite	Component	Source	Comments
Sphingobium sp. (ncbitaxon:627192)	-	PubMed (26362985)	Strain: SYK-6

Roles Classification

Chemical Role:	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:	bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.

ChEBI Ontology

Outgoing Relation(s)
	(+)-DCA-CC (CHEBI:132250) has functional parent trans-ferulic acid (CHEBI:17620)
	(+)-DCA-CC (CHEBI:132250) has role bacterial xenobiotic metabolite (CHEBI:76976)
	(+)-DCA-CC (CHEBI:132250) is a 1-benzofurans (CHEBI:38830)
	(+)-DCA-CC (CHEBI:132250) is a dicarboxylic acid (CHEBI:35692)
	(+)-DCA-CC (CHEBI:132250) is a guaiacols (CHEBI:134251)
	(+)-DCA-CC (CHEBI:132250) is a lignan (CHEBI:25036)
	(+)-DCA-CC (CHEBI:132250) is a olefinic compound (CHEBI:78840)
	(+)-DCA-CC (CHEBI:132250) is conjugate acid of (+)-DCA-CC(2−) (CHEBI:131935)
	(+)-DCA-CC (CHEBI:132250) is enantiomer of (−)-DCA-CC (CHEBI:132249)
Incoming Relation(s)
	(+)-DCA-CC(2−) (CHEBI:131935) is conjugate base of (+)-DCA-CC (CHEBI:132250)
	(−)-DCA-CC (CHEBI:132249) is enantiomer of (+)-DCA-CC (CHEBI:132250)

IUPAC Name
(2S,3S)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Synonym	Source
(+)-dehydrodiconiferyl acid carboxylate	MetaCyc

Manual Xrefs	Databases
CPD-18965	MetaCyc

Registry Numbers	Sources
Reaxys:7952628	Reaxys

Citations