Mrv1652309042000382D          

 22 21  0  0  0  0            999 V2000
 9999.9431 9999.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6581 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3729 9999.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0881 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9130 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6286 9999.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3421 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0577 9999.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7733 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4868 9999.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2024 9999.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8002 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0854 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3706 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6556 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9409 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2261 9999.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5093 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7945 9999.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.509310000.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5141 9999.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2291 9999.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
 12 13  1  0  0  0  0
 13 14  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
 18 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013796

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7-

> <INCHI_KEY>
URXZXNYJPAJJOQ-FPLPWBNLSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.5145

> <EXACT_MASS>
310.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.344801616760364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z)-icos-13-enoic acid

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
7.672935781000001

> <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>
96.60419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paullinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013796

> <GENERIC_NAME>
Paullinic acid

$$$$