HMDB0062479
  Mrv1652303231703092D          

 33 33  0  0  1  0            999 V2000
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   -8.9052    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6197    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3342    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0487    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4776    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1908    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0474    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1194    4.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    5.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7214    4.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062479

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CCCC(O)=O)=C([H])C\C([H])=C(\[H])C([H])(O)C1([H])O[C@@]1([H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6?,12-9-,14-11-/t17?,18-,20?/m0/s1

> <INCHI_KEY>
DWNBPRRXEVJMPO-OLCCVTJXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.86180224988401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-10-hydroxy-10-[(3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.730177758999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747890205027268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840400463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3464728245471864

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
99.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-10-hydroxy-10-[(3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl]deca-5,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0062479

> <GENERIC_NAME>
10-hydroxy-11S,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid

> <SYNONYMS>
10-Hydroxy-11,12-epoxyeicosa-5,8,14-trienoic acid; 10-Hydroxy-11S,12S-epoxy-5Z,8Z,14Z-eicosatrienoate; EPHETA; erythro-Hepoxilin b3; Hepoxilin b; Hepoxilin b3; threo-Hepoxilin b3

$$$$
