Mrv1652305221921442D          

 47 46  0  0  1  0            999 V2000
    2.1651    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4099    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4099    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6954    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9809    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9809    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2664    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 13 15  1  4  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
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 25 23  1  0  0  0  0
 24 26  1  4  0  0  0
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 29 27  1  0  0  0  0
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 33 31  1  0  0  0  0
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 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
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 39 46  1  1  0  0  0
 46 41  1  0  0  0  0
 39 47  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024392

> <DATABASE_NAME>
foodb

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

> <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/h11,13-14,16-17,19,22,24,39,42H,3-10,12,15,18,20-21,23,25-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
GAALDXSSYWDKHY-KDXMTYKHSA-N

> <FORMULA>
C41H72O5

> <MOLECULAR_WEIGHT>
645.0074

> <EXACT_MASS>
644.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84405756075469

> <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 icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
13.222819145333332

> <ALOGPS_LOGS>
-7.67

> <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>
1.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadec-11-enoyloxy)propan-2-yl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024392

> <GENERIC_NAME>
DG(18:1(11Z)/20:3(8Z,11Z,14Z)/0:0)

$$$$