Mrv1652305221920592D          

 27 27  0  0  1  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8926    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9364    3.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0641    1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    4.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    3.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997    6.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8049    0.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4071    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3391    4.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    5.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    5.5948    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  2  3  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  1  1  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  6  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  6  0  0  0
 18 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023049

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](O)(CCCCC)C=C[C@@]1([H])C(=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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1

> <INCHI_KEY>
UQOQENZZLBSFKO-OKZBNKHCSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59921204331054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.375950963666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.998309190507722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6842788055026645

> <JCHEM_PKA_STRONGEST_BASIC>
-1.59725889520801

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.08989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023049

> <GENERIC_NAME>
Prostaglandin J2

$$$$