2-(hydroxyamino)-9-(methylsulfanyl)nonanoate
  CDK    2/12/10,15:28

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.1908    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2396   -0.1833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  2  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  6  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  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  1  0  0  0  0 
  5 15  1  0  0  0  0 
M  CHG  1   3  -1
M  END
> <ID>
CHEBI:58843

> <NAME>
N-hydroxypentahomomethioninate

> <DEFINITION>
Conjugate base of N-hydroxypentahomomethionine.

> <STAR>
3

> <IUPAC_NAME>
2-(hydroxyamino)-9-(methylsulfanyl)nonanoate

> <FORMULA>
C10H20NO3S

> <MASS>
234.33600

> <MONOISOTOPIC_MASS>
234.11694

> <CHARGE>
-1

> <SMILES>
CSCCCCCCCC(NO)C([O-])=O

> <INCHI>
InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1

> <INCHIKEY>
DPWLWTOLQTUIJL-UHFFFAOYSA-M

> <METACYC_ACCESSION>
CPD-14039

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