Ketcher 06102111022D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
   13.3378   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082   -7.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4766   -7.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378   -9.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2082   -9.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4766   -9.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3759   -9.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8924   -7.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7401   -7.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105   -9.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3811   -9.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951   -8.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -7.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  1     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  4  8  2  0     0  0
  5  9  2  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  6 12  2  0     0  0
  9 13  1  0     0  0
 10 14  2  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
 13 14  1  0     0  0
M  END
> <ID>
CHEBI:15727

> <NAME>
carnosine

> <DEFINITION>
A dipeptide that is the N-(β-alanyl) derivative of L-histidine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3428; CHEBI:13948; CHEBI:23040

> <SYNONYM>
Nalpha-(beta-alanyl)-L-histidine; N-beta-alanyl-L-histidine; N-2-M; N-(3-aminopropanoyl)-L-histidine; L-carnosine; ignotine; Carnosine; beta-alanyl-L-histidine; beta-alanyl-L-histidine; (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid

> <IUPAC_NAME>
N(alpha)-(beta-alanyl)-L-histidine

> <BRAND_NAME>
Karnozzn; Karnozin

> <FORMULA>
C9H14N4O3

> <MASS>
226.236

> <MONOISOTOPIC_MASS>
226.10659

> <CHARGE>
0

> <SMILES>
NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHIKEY>
CQOVPNPJLQNMDC-ZETCQYMHSA-N

> <CAS_REGISTRY_NUMBER>
305-84-0

> <REAXYS_REGISTRY_NUMBER>
87671

> <CHEMIDPLUS>
305-84-0

> <DRUGBANK_ACCESSION>
DB11695

> <KEGG_COMPOUND_ACCESSION>
C00386

> <KNAPSACK_ACCESSION>
C00052222

> <PDBECHEM_ACCESSION>
8V0

> <WIKIPEDIA_ACCESSION>
Carnosine

> <PUBMED_CITATION>
10841274; 10951105; 10951108; 11470131; 11707898; 11911459; 11976203; 12139778; 15853927; 15878720; 15941308; 16162015; 16181134; 16287364; 16406688; 16804013; 17031479; 1735411; 17443912; 18019400; 18076890; 18773880; 19309105; 20017611; 20681748; 24398899; 2674258; 29463897; 31951767; 33586561; 33704575; 34067694; 8689392; 9029640; 9928418

$$$$