Mrv0541 07181411192D          

 17 16  0  0  1  0            999 V2000
   18.7022  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022  -11.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9876  -10.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9876  -12.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2730  -10.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2730  -11.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4151  -10.5328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1280  -10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5585  -10.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8441  -10.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5585  -12.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8441  -11.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4135  -12.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8416  -10.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5570  -10.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8398   -9.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4135   -9.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  1  1  0  0  0
M  END
> <ID>
CHEBI:79279

> <NAME>
(3R)-3,13-dihydroxytridecanoic acid

> <DEFINITION>
A dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen β to the carboxy group is replaced by a hydroxy group.

> <STAR>
3

> <IUPAC_NAME>
(3R)-3,13-dihydroxytridecanoic acid

> <FORMULA>
C13H26O4

> <MASS>
246.34310

> <MONOISOTOPIC_MASS>
246.18311

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H26O4/c14-10-8-6-4-2-1-3-5-7-9-12(15)11-13(16)17/h12,14-15H,1-11H2,(H,16,17)/t12-/m1/s1

> <INCHIKEY>
QKFYXWQWAMGHHJ-GFCCVEGCSA-N

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