m625
  Mrv1572012151518192D          

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M  END
> <DATABASE_ID>
M2MDB002948

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C78H144O17P2/c1-5-9-13-17-20-23-26-29-31-34-36-39-42-47-53-59-75(80)88-66-73(94-77(82)61-55-48-43-40-37-33-28-25-22-19-15-11-7-3)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(95-78(83)62-56-49-44-41-38-35-32-30-27-24-21-18-14-10-6-2)67-89-76(81)60-54-50-45-46-52-58-71-63-70(71)57-51-16-12-8-4/h25,28-32,70-74,79H,5-24,26-27,33-69H2,1-4H3,(H,84,85)(H,86,87)/b28-25-,31-29-,32-30-/t70?,71?,72-,73+,74+/m0/s1

> <INCHI_KEY>
FEBZJNJXMRIDGN-UPGZKPGPSA-N

> <FORMULA>
C78H144O17P2

> <MOLECULAR_WEIGHT>
1415.941

> <EXACT_MASS>
1414.987877173

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
241

> <JCHEM_AVERAGE_POLARIZABILITY>
167.84775348996595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
24.071370376333334

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <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>
394.54949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
