Mrv1652305221921042D          

 27 26  0  0  0  0            999 V2000
    8.1459    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    4.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    0.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.4935    0.0000 O   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  1  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
  7  8  1  4  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  4  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  4  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  4  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023394

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3

> <INCHI_KEY>
RCRCTBLIHCHWDZ-UHFFFAOYSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.5454

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81632994421419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.412627913000001

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619367999383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372842011322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691988008223

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.97789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023394

> <GENERIC_NAME>
2-Arachidonylglycerol

$$$$