Mrv1652303192023122D          

 24 23  0  0  0  0            999 V2000
10001.736610004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.561910004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.277010004.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.991810004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.706610004.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.422410004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10008.392310004.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.105910004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.821610004.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.537210004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.250810004.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.968610004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.135910005.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.021710004.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.306710004.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.021710005.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001085

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1

> <INCHI_KEY>
VNYSSYRCGWBHLG-AMOLWHMGSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.514010035725704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720820347637158

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725928205

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749373349576958

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.985

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene B4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001085

> <GENERIC_NAME>
Leukotriene B4

> <SYNONYMS>
(6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate; (6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid; 5,12-DiHETE; 5,12-dihydroxy-6,10-trans -8,14-cis -eicosatetraenoate⇥⇥; leukotriene B4 ethanol solution

$$$$