Mrv0541 02241223352D          

 24 23  0  0  0  0            999 V2000
    4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  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
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026135

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)

> <INCHI_KEY>
VJOGZGLNDROOFS-UHFFFAOYSA-N

> <FORMULA>
C18H36O6

> <MOLECULAR_WEIGHT>
348.4748

> <EXACT_MASS>
348.251188884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.342189175745474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10,12,13-tetrahydroxyoctadecanoic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.1496818336666657

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.55988698197606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350671896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.146108222181182

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
92.30399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sativic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sativic acid

$$$$