Marvin  11130615012D          

 15 15  0  0  0  0            999 V2000
    1.2696    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9840   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  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 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <ID>
CHEBI:42280

> <NAME>
(4R,5S)-dethiobiotin

> <DEFINITION>
The (4R,5S)-isomer of dethiobiotin.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:36990; CHEBI:42279

> <SYNONYM>
desthiobiotin; d-dethiobiotin; (4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid; (4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid; (+)-dethiobiotin

> <IUPAC_NAME>
6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

> <FORMULA>
C10H18N2O3

> <MASS>
214.26160

> <MONOISOTOPIC_MASS>
214.13174

> <CHARGE>
0

> <SMILES>
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O

> <INCHI>
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

> <INCHIKEY>
AUTOLBMXDDTRRT-JGVFFNPUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
84958

> <CAS_REGISTRY_NUMBER>
533-48-2

> <CHEMIDPLUS>
533-48-2

> <PDBECHEM_ACCESSION>
DTB

> <PUBMED_CITATION>
24375025; 4864407

$$$$