Mrv1652305221921332D          

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M  END
> <DATABASE_ID>
FDB024216

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/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/h11,13,16-17,35,38H,3-10,12,14-15,18-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
YGOMWJXISJKIPY-DHUJRADRSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.9328

> <EXACT_MASS>
592.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.76651332637431

> <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-11,14-dienoate

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
12.168387798666664

> <ALOGPS_LOGS>
-7.62

> <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>
179.13410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024216

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

$$$$