Mrv0541 02241223312D          

 25 25  0  0  0  0            999 V2000
    2.6863   -0.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    2.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003673

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+

> <INCHI_KEY>
XEYBRNLFEZDVAW-ZQDYKODVSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.69180081210591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140463108

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525644919

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
99.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003673

> <GENERIC_NAME>
Prostaglandin E-2

$$$$