Mrv1652303291817582D          

 26 25  0  0  0  0            999 V2000
 9995.4803 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1949 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9094 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7347 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4493 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1638 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9891 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7035 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4208 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2456 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9610 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6743 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4990 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2144 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.9298 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.6431 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.3585 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0739 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.7872 9999.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.7657 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0512 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.3364 9999.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6218 9999.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9072 9999.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1927 9999.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.051210000.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029607

> <DATABASE_NAME>
foodb

> <SMILES>
OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10-

> <INCHI_KEY>
QRMZDMUHHZLRMH-DTLRTWKJSA-N

> <FORMULA>
C22H37NO3

> <MOLECULAR_WEIGHT>
363.5341

> <EXACT_MASS>
363.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18547319965994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-20-hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.877123634333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.375825066096787

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.435299736387627

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2323639576211178

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
114.89389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-hete-EA

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029607

> <GENERIC_NAME>
20-HETE ethanolamide

$$$$