Mrv0541 02231219582D          

 24 24  0  0  0  0            999 V2000
   25.3605  -18.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8045  -20.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0901  -14.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611  -14.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7730  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9480  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4875  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2020  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2335  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9165  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5191  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6310  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8045  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3454  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0901  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3756  -19.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611  -19.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611  -18.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611  -16.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6611  -16.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9466  -18.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9466  -17.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3756  -15.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3756  -14.8493    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
  2 13  1  0  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  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004693

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(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+

> <INCHI_KEY>
WLMZMBKVRPUYIG-LTCHCNGXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25608242230629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.574270298999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.834261778287807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.81977184086534

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871293898195285

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.71979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-Hydroxy-14,15-EETA

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004693

> <GENERIC_NAME>
11H-14,15-EETA

> <SYNONYMS>
(5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoate; (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoic acid; (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoate; (5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoic acid; 11-Hydroxy-14,15-EETA; 11-hydroxy-14,15-epoxy-5Z,8Z,12E-eicosatrienoate; 11-hydroxy-14,15-epoxy-5Z,8Z,12E-eicosatrienoic acid; 11-Hydroxy-14,15-epoxyeicosatrienoate; 11-Hydroxy-14,15-epoxyeicosatrienoic acid; 14,15-Ep-11-HETrE

$$$$