Marvin  10040718022D          

 17 17  0  0  1  0            999 V2000
    1.6385    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5050    0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -1.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  6  9  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:18323

> <NAME>
anserine

> <DEFINITION>
A dipeptide comprising of β-alanine and 3-methyl-L-histidine units.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10349; CHEBI:13836; CHEBI:22828

> <SYNONYM>
beta-Alanyl-N(pai)-methyl-L-histidine; beta-alanyl-3-methyl-L-histidine; Anserine

> <IUPAC_NAME>
N(alpha)-(beta-alanyl)-N(pros)-methylhistidine

> <FORMULA>
C10H16N4O3

> <MASS>
240.25920

> <MONOISOTOPIC_MASS>
240.12224

> <CHARGE>
0

> <SMILES>
Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O

> <INCHI>
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <INCHIKEY>
MYYIAHXIVFADCU-QMMMGPOBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
89932

> <CAS_REGISTRY_NUMBER>
584-85-0

> <REAXYS_REGISTRY_NUMBER>
89932

> <CHEMIDPLUS>
584-85-0

> <KEGG_COMPOUND_ACCESSION>
C01262

> <METACYC_ACCESSION>
CPD-401

> <PUBMED_CITATION>
18076890; 22895378; 24211545

$$$$