Mrv0541 02231219292D          

 24 23  0  0  0  0            999 V2000
   27.4680  -12.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7534  -14.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0390   -8.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6100   -8.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4680  -13.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7534  -14.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1824  -14.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0390  -13.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3259  -15.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6114  -14.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3259  -16.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8969  -13.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6114  -14.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0404  -16.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3245  -14.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6100  -13.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0404  -17.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6100  -12.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6100  -11.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6100  -10.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8955  -12.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8955  -11.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3245  -10.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3245   -9.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  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  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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>
BMDB0002314

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-

> <INCHI_KEY>
LRPPQRCHCPFBPE-KROJNAHFSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.4816

> <EXACT_MASS>
338.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72502709369375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
4.487470333666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.84047490873002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718401081815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.174302440049651

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
101.8684

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12-DiHETrE

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002314

> <GENERIC_NAME>
11,12-DiHETrE

> <SYNONYMS>
(+/-)-11,12-dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoate; (+/-)-11,12-dihydroxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid; (5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoate; (5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid; (5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoate; 11,12-DHET; 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoate; 11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid; 11,12-Dihydroxyeicosatrienoate; 11,12-Dihydroxyeicosatrienoic acid; 11,12-dihydroxyeicosatrienoic acid; 12-Dihydroxyicosa-5,8,14-trienoic acid

$$$$