Mrv1652303302019512D          

 47 46  0  0  1  0            999 V2000
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   24.3512    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6368    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9223   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.2704    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
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 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
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 39 47  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024446

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/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/h12,14,17-19,21,39,42H,3-11,13,15-16,20,22-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
GVVZJFBZNDAOHI-KDXMTYKHSA-N

> <FORMULA>
C41H74O5

> <MOLECULAR_WEIGHT>
647.0233

> <EXACT_MASS>
646.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.97014160146296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.584740801999997

> <ALOGPS_LOGS>
-7.81

> <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>
198.65470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024446

> <GENERIC_NAME>
DG(18:2(9Z,12Z)/20:1(11Z)/0:0)

$$$$