Ketcher 02121611072D 1   1.00000     0.00000     0

 10  9  0     0  0            999 V2000
    4.3116    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    1.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  5  1  2  0     0  0
  4  1  1  0     0  0
  3  2  1  0     0  0
  2  6  1  1     0  0
  7  3  1  0     0  0
  6  8  1  0     0  0
  8  9  1  0     0  0
  8 10  2  0     0  0
M  END
> <ID>
CHEBI:45441

> <NAME>
N-acetyl-L-serine

> <DEFINITION>
An N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45438; CHEBI:88006; CHEBI:21561

> <IUPAC_NAME>
N-acetylserine

> <FORMULA>
C5H9NO4

> <MASS>
147.129

> <MONOISOTOPIC_MASS>
147.05316

> <CHARGE>
0

> <SMILES>
C([C@H](CO)NC(C)=O)(=O)O

> <INCHI>
InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

> <INCHIKEY>
JJIHLJJYMXLCOY-BYPYZUCNSA-N

> <CAS_REGISTRY_NUMBER>
16354-58-8

> <REAXYS_REGISTRY_NUMBER>
1724424

> <CHEMIDPLUS>
16354-58-8

> <PDBECHEM_ACCESSION>
SAC

> <PUBMED_CITATION>
25518943

$$$$