Ketcher 01152013132D 1   1.00000     0.00000     0

 15 14  0     1  0            999 V2000
   -2.1961    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.7320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    3.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  7  6  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 10  2  0     0  0
  7 11  1  1     0  0
  4 12  1  0     0  0
  4 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
M  CHG  2   9  -1  11   1
M  END
> <ID>
CHEBI:145805

> <NAME>
S-(1-hydroxy-3-methylhexan-3-yl)-L-cysteine zwitterion

> <DEFINITION>
An S-conjugate L-cysteine zwitterion substituted by a (1-hydroxy-3-methylhexan-3-yl) group; major species at pH 7.3.

> <STAR>
2

> <SYNONYM>
S-(6-hydroxy-4-methylhexan-4-yl)-L-cysteine zwitterion; S-(6-hydroxy-4-methylhexan-4-yl)-L-Cys zwitterion; S-(1-hydroxy-3-methylhexan-3-yl)-L-cysteine; S-(1-hydroxy-3-methylhexan-3-yl)-L-Cys zwitterion

> <FORMULA>
C10H21NO3S

> <MASS>
235.340

> <MONOISOTOPIC_MASS>
235.12421

> <CHARGE>
0

> <SMILES>
CCCC(SC[C@@H](C([O-])=O)[NH3+])(C)CCO

> <INCHI>
InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1

> <INCHIKEY>
TZOZQHMXIZVAKI-PEHGTWAWSA-N

> <METACYC_ACCESSION>
CPD-21108

> <PUBMED_CITATION>
18515361

$$$$