Mrv1572004261607172D          

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M  END
> <DATABASE_ID>
CHEM036496

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/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/h11,13-14,16-18,39,42H,3-10,12,15,19-38H2,1-2H3/b13-11+,16-14+,18-17+/t39-/m0/s1

> <INCHI_KEY>
GPTNTTOKYPVRNK-SMAHUFMTSA-N

> <FORMULA>
C41H74O5

> <MOLECULAR_WEIGHT>
647.038

> <EXACT_MASS>
646.553625483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.26903890619604

> <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 (13E,16E)-docosa-13,16-dienoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
13.584740801999997

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
198.65470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
DG(16:1(9Z)/22:2(13Z,16Z)/0:0)

$$$$