Mrv1652305221921332D          

 43 42  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB024217

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,35,38H,3-15,18,21-23,25,27-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
LOWZJYQDLAZBBH-DHUJRADRSA-N

> <FORMULA>
C37H66O5

> <MOLECULAR_WEIGHT>
590.9169

> <EXACT_MASS>
590.491025222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.91950186255826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosa-5,8,11-trienoate

> <ALOGPS_LOGP>
9.84

> <JCHEM_LOGP>
11.806466142000001

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009030257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744501663

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
180.25070000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosa-5,8,11-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024217

> <GENERIC_NAME>
DG(14:0/20:3(5Z,8Z,11Z)/0:0)

$$$$