Mrv0541 08141413332D          

 21 21  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0963   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    0.7525    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8108   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -1.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 10  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  4  7  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  1   7   1
M  END
> <ID>
CHEBI:18054

> <NAME>
diphthine

> <DEFINITION>
A quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14182; CHEBI:4644; CHEBI:23841

> <SYNONYM>
Elongation factor 2 diphthine; EF-2 diphthine; Diphthine; Diphthine; 2-[(3S)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine

> <IUPAC_NAME>
(1S)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium

> <FORMULA>
C13H23N4O4

> <MASS>
299.34560

> <MONOISOTOPIC_MASS>
299.17138

> <CHARGE>
1

> <SMILES>
C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O

> <INCHI>
InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10-/m0/s1

> <INCHIKEY>
CBQVLMCHMFGPMX-UWVGGRQHSA-O

> <CAS_REGISTRY_NUMBER>
75645-23-7

> <CHEMIDPLUS>
75645-23-7

> <KEGG_COMPOUND_ACCESSION>
C01573

$$$$