Marvin  03051215482D          

 11 10  0  0  0  0            999 V2000
   -3.8438    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    1.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2714    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
> <ID>
CHEBI:37100

> <NAME>
(S)-3-hydroxyoctanoic acid

> <DEFINITION>
The (S)-enantiomer of 3-hydroxyoctanoic acid.

> <STAR>
3

> <SYNONYM>
(S)-beta-OH-octanoic acid; (S)-beta-OH-caprylic acid; (S)-beta-hydroxyoctanoic acid; (S)-beta-hydroxycaprylic acid; (S)-3-OH-caprylic acid; (S)-3-OH octanoic acid; (S)-3-hydroxycaprylic acid; (3S)-3-hydroxy-octanoic acid

> <IUPAC_NAME>
(3S)-3-hydroxyoctanoic acid

> <FORMULA>
C8H16O3

> <MASS>
160.21080

> <MONOISOTOPIC_MASS>
160.10994

> <CHARGE>
0

> <SMILES>
CCCCC[C@H](O)CC(O)=O

> <INCHI>
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <INCHIKEY>
NDPLAKGOSZHTPH-ZETCQYMHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1722649

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