
  Mrv0541 08141218172D          

 72 71  0  0  0  0            999 V2000
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 72 24  1  0  0  0  0
M  CHG  1  59  -1
M  END
> <DATABASE_ID>
M2MDB001708

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H99O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,50-51,55H,4-18,25-49H2,1-3H3,(H,59,60)/p-1/b22-19+,23-20+,24-21+

> <INCHI_KEY>
ISOXHMBLKVGIAT-IKVQWSBMSA-M

> <FORMULA>
C54H98O11P

> <MOLECULAR_WEIGHT>
954.3231

> <EXACT_MASS>
953.68467549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
117.93013636438627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(9E)-hexadec-9-enoyloxy]-3-({3-[(9E)-hexadec-9-enoyloxy]-2-hydroxypropyl phosphonato}oxy)propan-2-yl (9E)-hexadec-9-enoate

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
16.772340451666672

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.655609257720403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890769243070881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610242

> <JCHEM_POLAR_SURFACE_AREA>
157.71999999999997

> <JCHEM_REFRACTIVITY>
271.12839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(9E)-hexadec-9-enoyloxy]-3-({3-[(9E)-hexadec-9-enoyloxy]-2-hydroxypropyl phosphonato}oxy)propan-2-yl (9E)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
