Caffeoyl aspartic acid (CHEBI:174800)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	Caffeoyl aspartic acid

ChEBI ID	CHEBI:174800

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C13H13NO7

Net Charge

Average Mass

295.247

Monoisotopic Mass

295.06920

InChI

InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+

InChIKey

YNHFZQQNJPOYRC-DUXPYHPUSA-N

SMILES

OC(=O)C(NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC(O)=O

ChEBI Ontology
Outgoing	Caffeoyl aspartic acid (CHEBI:174800) is a aspartic acid derivative (CHEBI:22661)

IUPAC Name

2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid