Ketcher 11291621582D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
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    6.4341  -25.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0     0  0
  3  2  1  1     0  0
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  4  5  1  0     0  0
  5  6  1  0     0  0
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  7  8  1  0     0  0
 10  8  2  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
  9 13  2  0     0  0
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 12 13  1  0     0  0
  1 14  2  0     0  0
  1 15  1  0     0  0
  3 16  1  0     0  0
  4 17  2  0     0  0
  6 18  1  0     0  0
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 18 20  1  0     0  0
 20 21  1  0     0  0
M  END
> <ID>
CHEBI:2877

> <NAME>
aspartame

> <DEFINITION>
A dipeptide obtained by formal condensation of the ?-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45047

> <SYNONYM>
NutraSweet; L-Aspartyl-L-phenylalanine methyl ester; E 951; Aspartylphenylalanine methyl ester; Aspartame; Asp-phe-ome; 3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid; 3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester; 1-methyl N-L-alpha-aspartyl-L-phenylalanate

> <IUPAC_NAME>
methyl L-alpha-aspartyl-L-phenylalaninate

> <INN>
aspartamum; aspartamo; aspartam

> <BRAND_NAME>
Sanecta; AminoSweet

> <FORMULA>
C14H18N2O5

> <MASS>
294.304

> <MONOISOTOPIC_MASS>
294.12157

> <CHARGE>
0

> <SMILES>
C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O

> <INCHI>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <INCHIKEY>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2223850

> <CAS_REGISTRY_NUMBER>
22839-47-0

> <REAXYS_REGISTRY_NUMBER>
2223850

> <CHEMIDPLUS>
22839-47-0

> <DRUGBANK_ACCESSION>
DB00168

> <KEGG_COMPOUND_ACCESSION>
C11045

> <KEGG_DRUG_ACCESSION>
D02381

> <PDBECHEM_ACCESSION>
PME

> <WIKIPEDIA_ACCESSION>
Aspartame

> <PUBMED_CITATION>
1771173; 2013754; 21150094; 21372000; 22354473; 24355796; 24925367; 24944748; 24965331; 25431414; 25543075; 25786106; 25951455; 25991916; 26015492; 26099025; 26159964; 26247507; 26308194; 26321723; 26377607; 26582819; 26593524; 26912665; 27015640; 27038223; 27088715; 27127997; 27216413; 27298583; 27492574; 27565676; 27614095; 27640132; 27699780; 27728881; 27840415; 27845306; 30000570; 37291632; 37297402; 37454665

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