Mrv0541 02231219182D          

 25 24  0  0  1  0            999 V2000
   15.9886   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7031   -5.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8464   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4188   -7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1333   -6.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9886   -4.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7031   -4.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2741   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1306   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8453   -5.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -6.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8453   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4175   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8464   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1319   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5609   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9899   -5.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2753   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7042   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9899   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7042   -6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4188   -6.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  1  0  0  0
  3 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  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 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001977

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1

> <INCHI_KEY>
WPLPEZUSILBTGP-CIQDQOFUSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59373251455416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.4125667266666655

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.607742863193021

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676900471667817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8712367806303405

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
103.22989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trioxilin A3

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001977

> <GENERIC_NAME>
Trioxilin A3

> <SYNONYMS>
(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate; (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoate; (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid; (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate; (5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid; 8,11,12-Teta; 8,11,12-trihydroxy-5,9,14-eicosatrienoate; 8,11,12-trihydroxy-5,9,14-eicosatrienoic acid; 8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoate; 8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoic acid; trioxilin A3

$$$$