Ketcher 03141715042D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:21484

> <NAME>
N-(indole-3-acetyl)-L-aspartic acid

> <DEFINITION>
An N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl.

> <STAR>
3

> <SYNONYM>
N-(indole-3-acetyl)aspartic acid; N-(indol-3-ylacetyl)aspartic acid; N-(indol-3-ylacetyl)-L-aspartic acid; Indole-3-acetyl-L-aspartic acid; indole-3-acetyl-aspartic acid; indole-3-acetyl-Asp; IAASP; IAA-Asp; 3-Indolylacetyl-L-aspartic acid; (Indoleacetyl)aspartic acid; (Indole-3-acetyl)aspartic acid

> <IUPAC_NAME>
N-[(1H-indol-3-yl)acetyl]-L-aspartic acid

> <FORMULA>
C14H14N2O5

> <MASS>
290.272

> <MONOISOTOPIC_MASS>
290.09027

> <CHARGE>
0

> <SMILES>
O=C(O)[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)O

> <INCHI>
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

> <INCHIKEY>
VAFNMNRKDDAKRM-NSHDSACASA-N

> <CAS_REGISTRY_NUMBER>
2456-73-7

> <REAXYS_REGISTRY_NUMBER>
94247

> <CHEMIDPLUS>
2456-73-7

> <KNAPSACK_ACCESSION>
C00000117

> <METACYC_ACCESSION>
INDOLE-3-ACETYL-ASP

> <AGRICOLA_CITATION>
IND500903084

> <PUBMED_CITATION>
25040570; 26504563; 26708026; 26717013; 27098087; 27235647; 27609107; 27651495; 9733548

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