Mrv1572004261607172D          

 61 60  0  0  1  0            999 V2000
    4.1171    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1724    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1724    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4579    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4039    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1171    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9737    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8842    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460    0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0289    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9749    0.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1184    0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8315    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    4.6993    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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 60 32  1  0  0  0  0
 39 61  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036500

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5+,13-11+,16-14+,18-17+,21-20+,26-24+,32-30+/t39-/m0/s1

> <INCHI_KEY>
HVNZXEWOOPDEBR-TZYVNQIISA-N

> <FORMULA>
C41H66O5

> <MOLECULAR_WEIGHT>
638.974

> <EXACT_MASS>
638.491025225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.35727868231284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
8.70

> <JCHEM_LOGP>
12.137054175333333

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577783786931047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834773715963587

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
203.12110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(9E)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

$$$$