Mrv1652305221921372D          

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M  END
> <DATABASE_ID>
FDB024288

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40,43H,3-16,19-39H2,1-2H3/t40-/m0/s1

> <INCHI_KEY>
SHYXNKCINZKAKS-FAIXQHPJSA-N

> <FORMULA>
C42H80O5

> <MOLECULAR_WEIGHT>
665.0816

> <EXACT_MASS>
664.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37893676236976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl tetracos-15-enoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
14.753152780333332

> <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>
201.02250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024288

> <GENERIC_NAME>
DG(15:0/24:1(15Z)/0:0)

$$$$