Mrv1652305221922142D          

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    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024840

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,37,40H,3-9,14-15,18-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
XMQZLKOQIZBZII-QNGWXLTQSA-N

> <FORMULA>
C39H70O5

> <MOLECULAR_WEIGHT>
618.9701

> <EXACT_MASS>
618.52232535

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.11038011413322

> <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 docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
12.695603472

> <ALOGPS_LOGS>
-7.74

> <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>
189.45270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(tetradec-9-enoyloxy)propyl docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024840

> <GENERIC_NAME>
DG(22:2(13Z,16Z)/14:1(9Z)/0:0)

$$$$