Mrv1652305221921582D          

 43 42  0  0  1  0            999 V2000
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    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9703   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024608

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,35,38H,3-9,14-15,18-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
DWHZDPQGFGYFRB-DHUJRADRSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.47003687202653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl icosa-11,14-dienoate

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.25070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024608

> <GENERIC_NAME>
DG(20:2(11Z,14Z)/14:1(9Z)/0:0)

$$$$