5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate
  Marvin  07191015582D          

 18 19  0  0  0  0            999 V2000
    0.4125   -1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674   -2.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -2.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3641    0.0000 O   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  0  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
    3.5253   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -0.4849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2398    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
 16  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
 16  9  1  1  0  0  0
  9 10  1  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 15  2  0  0  0  0
 13 14  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:57586

> <NAME>
biotinate

> <DEFINITION>
Conjugate base of biotin arising from deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
biotin anion; biotin

> <IUPAC_NAME>
5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

> <FORMULA>
C10H15N2O3S

> <MASS>
243.30300

> <MONOISOTOPIC_MASS>
243.08034

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1

> <INCHIKEY>
YBJHBAHKTGYVGT-ZKWXMUAHSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
10186323

> <METACYC_ACCESSION>
BIOTIN

$$$$