Mrv1572004261607172D          

 57 56  0  0  1  0            999 V2000
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  -10.4743    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4743    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8164    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2427    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6730    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    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
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  7  5  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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 39 57  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM036497

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O5/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/h11,13-14,16-18,20-21,24,26,39,42H,3-10,12,15,19,22-23,25,27-38H2,1-2H3/b13-11+,16-14+,18-17+,21-20+,26-24+/t39-/m0/s1

> <INCHI_KEY>
IEGKTGQMTJQYNI-VDDJBGPUSA-N

> <FORMULA>
C41H70O5

> <MOLECULAR_WEIGHT>
643.006

> <EXACT_MASS>
642.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.26623714618371

> <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 (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

> <ALOGPS_LOGP>
9.76

> <JCHEM_LOGP>
12.860897488666666

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755655

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
200.88790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$