Mrv0541 02241223372D          

 25 25  0  0  0  0            999 V2000
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   -0.4945    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3923   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003672

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+

> <INCHI_KEY>
GMVPRGQOIOIIMI-OUKQBFOZSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9464480495958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680474481265463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin E1

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003672

> <GENERIC_NAME>
Prostaglandin E-1

$$$$