Mrv1572004261608582D          

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M  END
> <DATABASE_ID>
CHEM037136

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)O[C@@]([H])(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,30,32,43,46H,3-11,13,15-17,19-24,26-29,31,33-42H2,1-2H3/b14-12+,25-18+,32-30+/t43-/m0/s1

> <INCHI_KEY>
NUOJGLPEAPUTSD-JPWQPQSESA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.146

> <EXACT_MASS>
702.61622574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.23803346519414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl tetracosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
15.363015462

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737777513

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
217.05870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propyl tetracosanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(24:0/18:3(6Z,9Z,12Z)/0:0)

$$$$