Mrv1652309272007472D          

 22 21  0  0  0  0            999 V2000
 9997.2440 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9588 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6737 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3893 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8185 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5322 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2479 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9635 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6771 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3928 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1105 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8241 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8141 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0993 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3845 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6695 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9546 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2377 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5229 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2377 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 14  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  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002927

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

> <INCHI_KEY>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.914811101690646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosanoic acid

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
8.034857437666666

> <ALOGPS_LOGS>
-6.80

> <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>
95.48759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arachidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002927

> <GENERIC_NAME>
Eicosanoic acid

$$$$