FTT
  Mrv0541 02231216262D          

 18 17  0  0  0  0            999 V2000
   -4.6445    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  1  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
M  END
> <DATABASE_ID>
FDB027878

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
ATRNZOYKSNPPBF-CYBMUJFWSA-N

> <FORMULA>
C14H28O3

> <MOLECULAR_WEIGHT>
244.3703

> <EXACT_MASS>
244.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.856556396012678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxytetradecanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.136634380666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027878

> <GENERIC_NAME>
(R)-3-Hydroxy-tetradecanoic acid

$$$$