m596
  Mrv1572012151518132D          

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M  END
> <DATABASE_ID>
M2MDB002890

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C74H138O17P2/c1-5-9-13-16-19-22-25-27-29-31-34-36-39-44-49-55-71(76)84-62-69(90-73(78)57-51-46-41-38-33-24-21-18-15-11-7-3)64-88-92(80,81)86-60-68(75)61-87-93(82,83)89-65-70(91-74(79)58-52-47-42-43-48-54-67-59-66(67)53-12-8-4)63-85-72(77)56-50-45-40-37-35-32-30-28-26-23-20-17-14-10-6-2/h27-30,66-70,75H,5-26,31-65H2,1-4H3,(H,80,81)(H,82,83)/b29-27-,30-28-/t66?,67?,68-,69-,70-/m1/s1

> <INCHI_KEY>
XMTKLTCXNVYNDV-CYZDRUFYSA-N

> <FORMULA>
C74H138O17P2

> <MOLECULAR_WEIGHT>
1361.849

> <EXACT_MASS>
1360.94092698

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
231

> <JCHEM_AVERAGE_POLARIZABILITY>
162.26128894064067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
22.655017373

> <ALOGPS_LOGS>
-7.33

> <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>
375.0289

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
