Mrv1652310281915492D          

 23 22  0  0  0  0            999 V2000
 9997.486410001.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.201410000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916310001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.631210000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.456810000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.171710001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.886910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.711910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.427510001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.141210000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.968210000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.681910001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.397610000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.111210001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.826910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.544710001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771510000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.056610001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.341910000.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.626810001.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.909810000.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.626810001.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486410001.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001434

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1

> <INCHI_KEY>
KGIJOOYOSFUGPC-JGKLHWIESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13427837164788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306513915215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545515302673174

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyeicosatetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001434

> <GENERIC_NAME>
5-HETE

$$$$