m667
  Mrv1572012151518352D          

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M  END
> <DATABASE_ID>
M2MDB003048

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C69H132O17P2/c1-5-9-13-17-21-25-29-30-31-32-36-38-42-46-50-54-67(72)80-60-65(86-69(74)56-52-48-44-40-35-28-24-20-16-12-8-4)62-84-88(77,78)82-58-63(70)57-81-87(75,76)83-61-64(85-68(73)55-51-47-43-39-34-27-23-19-15-11-7-3)59-79-66(71)53-49-45-41-37-33-26-22-18-14-10-6-2/h30-31,63-65,70H,5-29,32-62H2,1-4H3,(H,75,76)(H,77,78)/b31-30-/t63-,64-,65-/m1/s1

> <INCHI_KEY>
JTMFJDNNSHWMJX-KBFZOJABSA-N

> <FORMULA>
C69H132O17P2

> <MOLECULAR_WEIGHT>
1295.746

> <EXACT_MASS>
1294.893976786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
152.89063624716383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2,3-bis(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
21.572920744666657

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
352.81430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
73

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
