Mrv1652305221921042D          

 26 26  0  0  1  0            999 V2000
   -1.5356    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    4.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0368    5.6856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1802    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    6.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    6.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    4.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    4.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  9  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 14 13  1  4  0  0  0
 15 12  2  0  0  0  0
 16  9  1  6  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 17 21  1  1  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023343

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](O)(CCCCC)CC=C1C(=O)C=C[C@]1([H])CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/t16-,17-/m0/s1

> <INCHI_KEY>
TUXFWOHFPFBNEJ-IRXDYDNUSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80883653230341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1S)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.432352861

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.95605431061664

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658500741621947

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2910739867521457

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.00319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1S)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023343

> <GENERIC_NAME>
delta-12-Prostaglandin J2

$$$$