Mrv1652306031609182D          

 51 50  0  0  0  0            999 V2000
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   -1.2888   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2888   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0032    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2887    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5743    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8598    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4309    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2862    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1427    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5717    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    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
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  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 50 19  1  0  0  0  0
 51 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045457

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+

> <INCHI_KEY>
BJXXCOMGRRCAGN-XPWSMXQVSA-N

> <FORMULA>
C41H76O6

> <MOLECULAR_WEIGHT>
665.053

> <EXACT_MASS>
664.564190167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.19206543044709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-{[(9E)-octadec-9-enoyloxy]methyl}propyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
12.157952638666668

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.291718097852918

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.595460243252898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8440751694977564

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
199.54770000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(hydroxymethyl)-2-{[(9E)-octadec-9-enoyloxy]methyl}propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,2-bis(hydroxymethyl)-1,3-propanediyl dioleate

> <CAS>
25151-96-6

$$$$