Mrv1572004261607442D          

 61 60  0  0  1  0            999 V2000
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   23.9823    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3240    5.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3969    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7279    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4146    5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5156    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1322    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0485    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7175    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3029    4.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1113    4.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2192    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7977    5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM036698

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,27,29,41,44H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3/b8-6+,13-11+,14-12+,19-17+,23-18+,29-27+/t41-/m0/s1

> <INCHI_KEY>
FUDGZBMOORLTCG-CWXZYTLGSA-N

> <FORMULA>
C43H72O5

> <MOLECULAR_WEIGHT>
669.044

> <EXACT_MASS>
668.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.22915197295993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
13.388113161999998

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
211.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13E,16E)-docosa-13,16-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)

$$$$