Mrv1652303302019492D          

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M  END
> <DATABASE_ID>
FDB024385

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,24,26,37,40H,3-11,16-17,19,21-23,25,27-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
ITGRMIJUDWFPJB-QNGWXLTQSA-N

> <FORMULA>
C39H68O5

> <MOLECULAR_WEIGHT>
616.9542

> <EXACT_MASS>
616.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
78.54465461186005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
12.333681815333332

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
190.56930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024385

> <GENERIC_NAME>
DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0)

$$$$