Mrv0541 02231220202D          

 24 24  0  0  1  0            999 V2000
   19.0391  -13.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831  -15.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661  -19.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951  -19.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4516  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6266  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661  -14.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9122  -14.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1977  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831  -14.9675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8807  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0542  -14.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3398  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951  -14.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252  -14.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951  -15.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107  -14.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3096  -16.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951  -17.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3096  -17.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5951  -18.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8807  -18.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8807  -19.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  2  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005050

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\C1OC1C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1

> <INCHI_KEY>
GELFSVXLSDZDHE-YZSNCDGGSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47237820166869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.889240084824817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840868329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8472463869138123

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.7198

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z)-10-{3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005050

> <GENERIC_NAME>
15H-11,12-EETA

> <SYNONYMS>
(+/-)11,12-Ep-15(S)-hetre; (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoate; (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoic acid; (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoate; (5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoic acid; 11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoate; 11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoic acid; 15-Hydroxy-11,12-epoxyeicosatrienoate; 15-Hydroxy-11,12-epoxyeicosatrienoic acid

$$$$