Mrv0541 02241201182D          

 20 19  0  0  1  0            999 V2000
   12.6193   -7.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3337   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0482   -7.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7627   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4771   -7.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1916   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061   -7.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6206   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3351   -7.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0495   -7.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3351   -6.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9048   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903   -7.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759   -7.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2489   -6.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4929   -6.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614   -7.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -7.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3325   -7.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180   -7.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027881

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

> <INCHI_KEY>
CBWALJHXHCJYTE-OAHLLOKOSA-N

> <FORMULA>
C16H32O3

> <MOLECULAR_WEIGHT>
272.4235

> <EXACT_MASS>
272.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10668172681193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.025771710666666

> <ALOGPS_LOGS>
-4.69

> <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>
78.59909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxypalmitic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027881

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

$$$$