Marvin  08280712052D          

 13 12  0  0  1  0            999 V2000
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.2357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8330    0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8 12  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:39390

> <NAME>
felinine

> <DEFINITION>
A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat.

> <STAR>
3

> <SYNONYM>
S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine; (2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid; (-)-felinine

> <IUPAC_NAME>
S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine

> <FORMULA>
C8H17NO3S

> <MASS>
207.29152

> <MONOISOTOPIC_MASS>
207.09291

> <CHARGE>
0

> <SMILES>
CC(C)(CCO)SC[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1

> <INCHIKEY>
IFERABFGYYJODC-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2250979

> <CAS_REGISTRY_NUMBER>
471-09-0

> <REAXYS_REGISTRY_NUMBER>
2250979

> <CHEMIDPLUS>
471-09-0

> <WIKIPEDIA_ACCESSION>
Felinine

> <PUBMED_CITATION>
13093671; 8587953; 8590373; 9811369

$$$$