Mrv1652303141821502D          

 27 27  0  0  0  0            999 V2000
10018.659510018.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210019.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.230810020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.516410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.691410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.977110020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.262710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.437710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.723210020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.006810020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.659510020.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.025910017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.741110017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.565510017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.280810017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.996010017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.709210017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10017.191810017.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.519010016.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.642210017.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.974210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.229210016.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10019.310210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  2  0  0  0  0
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 23 24  1  0  0  0  0
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  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029134

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+

> <INCHI_KEY>
BCQOUZGZSCCQCM-YOQRWUOZSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.093369283801295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907913268592

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3440998519943195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652793957457126

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.87029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029134

> <GENERIC_NAME>
14-Hydroxy-E4-neuroprostane

$$$$