Mrv1652306222023412D          

 24 24  0  0  1  0            999 V2000
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    0.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  6  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112402

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCCCCCCCO)O[C@]1([H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/t16-,17+/m0/s1

> <INCHI_KEY>
ITTPZDMHCNGAGQ-DLBZAZTESA-N

> <FORMULA>
C18H34O4

> <MOLECULAR_WEIGHT>
314.466

> <EXACT_MASS>
314.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.17628482464673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.409122929333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325459304675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9895917433237216

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
87.73519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2R,3S)-3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112402

> <GENERIC_NAME>
9,10-Epoxyoctadecanoic acid

$$$$