LMFA04000064
  Mrv1652304091817242D          

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    5.1625    5.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    6.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8838    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3156    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9065    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021857

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
AVKOENOBFIYBSA-WMPRHZDHSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.577538424973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
7.114386484333333

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498414345382

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Docosapentaenoic acid (22n-6)

> <CAS>
25448-00-4

> <SYNONYMS>
Docosapentaenoic acid

$$$$