Ketcher 06101510232D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   13.1785   -5.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3122   -7.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123   -6.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   -5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5803   -6.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818   -7.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6314   -7.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6287   -5.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0445   -6.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1785   -4.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1782   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1781   -8.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441   -9.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441  -10.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0443   -7.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9100  -10.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1     0  0
  1  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  5  9  1  0     0  0
  1 10  1  0     0  0
  1 11  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 12 16  2  0     0  0
 15 17  1  0     0  0
  2 12  1  0     0  0
M  END
> <ID>
CHEBI:85981

> <NAME>
L-homocarnosine

> <DEFINITION>
A homocarnosine that has S configuration.

> <STAR>
3

> <SYNONYM>
N(alpha)-(4-aminobutyryl)-L-histidine; N-(4-aminobutyryl)-L-histidine; N-(4-aminobutanoyl)-(S)-histidine; homocarnosine; gamma-aminobutyryl-L-His; (S)-homocarnosine; (2S)-homocarnosine

> <IUPAC_NAME>
N-(4-aminobutanoyl)-L-histidine

> <FORMULA>
C10H16N4O3

> <MASS>
240.25900

> <MONOISOTOPIC_MASS>
240.12224

> <CHARGE>
0

> <SMILES>
NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O

> <INCHI>
InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1

> <INCHIKEY>
CCLQKVKJOGVQLU-QMMMGPOBSA-N

> <CAS_REGISTRY_NUMBER>
3650-73-5

> <REAXYS_REGISTRY_NUMBER>
24662

> <CHEMIDPLUS>
3650-73-5

> <KEGG_COMPOUND_ACCESSION>
C00884

> <METACYC_ACCESSION>
CPD-12185

> <PUBMED_CITATION>
1266573; 16341596; 4653133

$$$$