m70
  Mrv1572012081519192D          

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M  END
> <DATABASE_ID>
M2MDB002167

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C72H132O17P2/c1-5-9-13-16-19-22-25-28-31-34-37-42-47-53-69(74)82-60-67(88-71(76)55-49-43-38-35-32-29-26-23-20-17-14-10-6-2)62-86-90(78,79)84-58-66(73)59-85-91(80,81)87-63-68(89-72(77)56-50-44-39-36-33-30-27-24-21-18-15-11-7-3)61-83-70(75)54-48-45-40-41-46-52-65-57-64(65)51-12-8-4/h22-27,64-68,73H,5-21,28-63H2,1-4H3,(H,78,79)(H,80,81)/b25-22-,26-23-,27-24-/t64?,65?,66-,67-,68-/m1/s1

> <INCHI_KEY>
PRLYHOKJZQFEEL-NLZZRAFCSA-N

> <FORMULA>
C72H132O17P2

> <MOLECULAR_WEIGHT>
1331.779

> <EXACT_MASS>
1330.893976786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
223

> <JCHEM_AVERAGE_POLARIZABILITY>
156.74685471367278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.77

> <JCHEM_LOGP>
21.40395838633333

> <ALOGPS_LOGS>
-7.25

> <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>
366.9434999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
72

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
