Mrv1652310011601012D          

 30 29  0  0  0  0            999 V2000
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    6.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    5.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.7474    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
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002823

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+

> <INCHI_KEY>
WBBQTNCISCKUMU-IUQGRGSQSA-N

> <FORMULA>
C22H38O2

> <MOLECULAR_WEIGHT>
334.544

> <EXACT_MASS>
334.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.284584574249905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E,16E,19E)-docosa-13,16,19-trienoic acid

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.838229797666668

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.03939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002823

> <GENERIC_NAME>
Docosatrienoic acid

> <SYNONYMS>
13,16,19-docosatrienoate; 13,16,19-docosatrienoic acid; Docosatrienoate; Docosatrienoic acid

$$$$