Mrv1572004261607452D          

 61 60  0  0  1  0            999 V2000
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   26.6378    4.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0386    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3645    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3366    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7596    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086    5.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5184    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6946    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3547    5.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2937    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0287    5.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9678    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4518    6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1439    6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0468    6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2979    6.3850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4699    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM036704

> <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)CCCCCCCCCCCCC\C([H])=C(/[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,43,46H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b8-6+,14-12+,19-17+,25-18+,31-29+/t43-/m0/s1

> <INCHI_KEY>
YLNSLYJMWYKQLW-WHMYGNROSA-N

> <FORMULA>
C45H78O5

> <MOLECULAR_WEIGHT>
699.114

> <EXACT_MASS>
698.584925612

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.79543347866282

> <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 (15E)-tetracos-15-enoate

> <ALOGPS_LOGP>
10.39

> <JCHEM_LOGP>
14.639172148666663

> <ALOGPS_LOGS>
-7.83

> <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>
219.29190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (15E)-tetracos-15-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(18:4(6Z,9Z,12Z,15Z)/24:1(15Z)/0:0)

$$$$