Mrv0541 02231219112D          

 25 24  0  0  0  0            999 V2000
    4.8255  -12.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106  -12.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290  -11.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2796  -11.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387  -12.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256  -10.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623  -12.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423  -11.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416  -11.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527  -12.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243  -12.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555  -11.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112  -11.7525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0659  -12.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487  -10.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958  -12.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112  -10.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958  -12.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112  -13.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243  -12.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450  -13.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657  -12.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967  -13.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210  -12.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414  -13.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  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
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001509

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1

> <INCHI_KEY>
PTJFJXLGRSTECQ-PSPARDEHSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46273183675189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
2.688870060333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843936486031904

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646345072403522

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1987619626600479

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.91369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hydroxy-LTB4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001509

> <GENERIC_NAME>
20-Hydroxy-leukotriene B4

> <SYNONYMS>
(5S,12R)-5,12,20-Trihydroxy-(6Z,8E,10E,14Z)-eicosatetraenoate; (5S,12R)-5,12,20-Trihydroxy-(6Z,8E,10E,14Z)-eicosatetraenoic acid; (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate; (5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoic acid; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate; (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoic acid; 20-hydroxy LTB4; 20-Hydroxy-leukotriene B4; 20-Hydroxy-LTB4; 20-hydroxyleukotriene B4; 20-OH-5S,12S-dihydroxy-6,10-trans-8,14-cis-eicosatetraenoic acid⇥; 20-OH-Leukotriene B4; 20-OH-LTB4; 5,12,20-TriHETE; 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoate; 5S,12R,20-trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid; omega-Hydroxy-LTB4; w-Hydroxy-LTB4; [S-[R*,S*-(E,Z,E,Z)]]-5,12,20-trihydroxy-6,8,10,14-Eicosatetraenoate; [S-[R*,S*-(E,Z,E,Z)]]-5,12,20-trihydroxy-6,8,10,14-Eicosatetraenoic acid; ⇥5,12,20-THETE

$$$$