Ketcher 08041609452D 1   1.00000     0.00000     0

 18 19  0     1  0            999 V2000
   10.0194   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -5.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1058   -3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7969   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8187   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176   -2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176   -3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836   -3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7515   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7515   -4.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855   -3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855   -5.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176   -5.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7515   -5.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  5  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
 11 10  2  0     0  0
 12 11  1  0     0  0
 13 11  1  0     0  0
 13 14  1  1     0  0
 15 13  1  0     0  0
  1 15  1  0     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
 14 18  1  0     0  0
M  CHG  2  12  -1  14   1
M  END
> <ID>
CHEBI:5832

> <NAME>
hypaphorine

> <DEFINITION>
An amino acid betaine obtaine by exhaustive methylation of the α-amino group of L-tryptophan with concomitant deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
Tryptophan betaine; N,N,N-trimethyltryptophan betaine; Lenticin; L-tryptophan betaine; L-Hypaphorine; Hypaphorine; Glyyunnanenine; (+)-Hypaphorine

> <IUPAC_NAME>
(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

> <FORMULA>
C14H18N2O2

> <MASS>
246.305

> <MONOISOTOPIC_MASS>
246.13683

> <CHARGE>
0

> <SMILES>
C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C

> <INCHI>
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1

> <INCHIKEY>
AOHCBEAZXHZMOR-ZDUSSCGKSA-N

> <CAS_REGISTRY_NUMBER>
487-58-1

> <REAXYS_REGISTRY_NUMBER>
3558356

> <CHEMIDPLUS>
487-58-1

> <KEGG_COMPOUND_ACCESSION>
C09213

> <KNAPSACK_ACCESSION>
C00001740

> <AGRICOLA_CITATION>
IND20800355

> <PUBMED_CITATION>
10659705; 11089686; 11676477; 12056802; 12236599; 12710900; 14504925; 15032848; 16547865; 17370110; 18404567; 18571406; 18968328; 23855762; 5348524; 9951730

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