Marvin  07081115562D          

 27 28  0  0  1  0            999 V2000
    4.3569   -5.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9845   -3.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -4.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0996   -4.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3569   -3.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -6.1226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861   -5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597   -6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6888   -5.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597   -6.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179   -5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8333   -5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5624   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2915   -5.9939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0207   -5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2915   -6.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498   -5.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0207   -4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -4.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -4.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
  1 10  1  6  0  0  0
  3 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
> <ID>
CHEBI:27870

> <NAME>
biocytin

> <DEFINITION>
A  monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N6-amino group of L-lysine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7415; CHEBI:21882; CHEBI:21872

> <SYNONYM>
N(epsilon)-biotinyl-L-lysine; N6-D-Biotinyl-L-lysine; N(6)-D-biotinyl-L-lysine; N6-D-Biotinyl-L-lysine; N-biotinyl-L-lysine; N(epsilon)-biotinyl-L-lysine; epsilon-N-biotinyllysine; epsilon-N-Biotinyl-L-lysine; biotinyl-L-lysine; Biocytin; (3aS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine

> <IUPAC_NAME>
N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine

> <FORMULA>
C16H28N4O4S

> <MASS>
372.48300

> <MONOISOTOPIC_MASS>
372.18313

> <CHARGE>
0

> <SMILES>
[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI>
InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1

> <INCHIKEY>
BAQMYDQNMFBZNA-MNXVOIDGSA-N

> <CAS_REGISTRY_NUMBER>
576-19-2

> <REAXYS_REGISTRY_NUMBER>
97197

> <CHEMIDPLUS>
576-19-2

> <KEGG_COMPOUND_ACCESSION>
C05552

> <PUBMED_CITATION>
1384763; 9211279

$$$$