Ketcher 03071718002D 1   1.00000     0.00000     0

 21 20  0     0  0            999 V2000
    2.0895   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1510    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482   -0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8862    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 18 20  2  0     0  0
 17 21  1  6     0  0
M  CHG  1  19  -1
M  END
> <ID>
CHEBI:57562

> <NAME>
(R)-2-hydroxyoctadecanoate

> <DEFINITION>
A 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid.

> <STAR>
3

> <SYNONYM>
(R)-2-hydroxystearate; (R)-2-hydroxyoctadecanoate

> <IUPAC_NAME>
(2R)-2-hydroxyoctadecanoate

> <FORMULA>
C18H35O3

> <MASS>
299.469

> <MONOISOTOPIC_MASS>
299.25917

> <CHARGE>
-1

> <SMILES>
C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O

> <INCHI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1

> <INCHIKEY>
KIHBGTRZFAVZRV-QGZVFWFLSA-M

$$$$