Mrv0541 02241209562D          

 23 22  0  0  0  0            999 V2000
    4.8889    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -2.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    2.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  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
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  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
 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  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017942

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+

> <INCHI_KEY>
MDIUMSLCYIJBQC-BUHFOSPRSA-N

> <FORMULA>
C18H34O5

> <MOLECULAR_WEIGHT>
330.4596

> <EXACT_MASS>
330.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76201110629529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E)-9,12,13-trihydroxyoctadec-10-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.24727271

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.636226243564447

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6767451828624695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471921473040265

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
91.79469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-9,12,13-trihydroxyoctadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017942

> <GENERIC_NAME>
(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid

$$$$