Mrv1652303302019522D          

 47 46  0  0  1  0            999 V2000
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    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB024504

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,39,42H,3-5,7,9-11,13,15-16,20,22-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
FKEJUWZHPJHICT-KDXMTYKHSA-N

> <FORMULA>
C41H72O5

> <MOLECULAR_WEIGHT>
645.0074

> <EXACT_MASS>
644.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.98429230718169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icos-11-enoate

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
13.222819145333332

> <ALOGPS_LOGS>
-7.66

> <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>
199.77130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024504

> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/20:1(11Z)/0:0)

$$$$