Mrv1652307312018372D          

 28 27  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    5.3033    0.0000 H   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
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000103

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](O)(CCCCC)[C@]([H])(O)C[C@]([H])(O)[C@@]([H])(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)/t14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
VJOGZGLNDROOFS-TWMKSMIVSA-N

> <FORMULA>
C18H36O6

> <MOLECULAR_WEIGHT>
348.48

> <EXACT_MASS>
348.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29455108602335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S,12R,13R)-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>
(9S,10S,12R,13R)-9,10,12,13-tetrahydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000103

> <GENERIC_NAME>
Sativic acid

$$$$