Mrv1652304202022022D          

 24 23  0  0  0  0            999 V2000
 9996.3582 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0731 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7879 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5030 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2174 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9331 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7581 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4737 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1873 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0143 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7279 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4436 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2685 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.9863 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.6998 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6434 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9284 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2136 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4987 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7839 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0689 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3520 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6372 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3520 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB112372

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C/C\C=C/C\C=C/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-PDBXOOCHSA-N

> <FORMULA>
C22H38O2

> <MOLECULAR_WEIGHT>
334.5359

> <EXACT_MASS>
334.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32642059215165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,16Z,19Z)-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>
108.0394

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DTrE

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112372

> <GENERIC_NAME>
Docosatrienoic acid

$$$$