
  Mrv0541 08141218172D          

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M  CHG  1  65  -1
M  END
> <DATABASE_ID>
M2MDB001710

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C60H111O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,56-57,61H,4-18,25-55H2,1-3H3,(H,65,66)/p-1/b22-19+,23-20+,24-21+

> <INCHI_KEY>
MNEWMEXDRDMOEP-IKVQWSBMSA-M

> <FORMULA>
C60H110O11P

> <MOLECULAR_WEIGHT>
1038.4826

> <EXACT_MASS>
1037.778575874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
130.68748696010726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2,3-bis[(11E)-octadec-11-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (11E)-octadec-11-enoate

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
19.439752441666666

> <ALOGPS_LOGS>
-7.39

> <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>
298.73439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2,3-bis[(11E)-octadec-11-enoyloxy]propyl phosphonato}oxy)-2-hydroxypropyl (11E)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
