m821
  Mrv1572012151519202D          

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M  END
> <DATABASE_ID>
M2MDB003336

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C76H140O17P2/c1-5-9-13-15-16-17-18-19-20-21-22-23-26-33-41-51-73(78)86-60-71(92-75(80)53-43-35-28-31-39-48-66-55-64(66)45-11-7-3)62-90-94(82,83)88-58-70(77)59-89-95(84,85)91-63-72(93-76(81)54-44-36-29-32-40-49-67-56-65(67)46-12-8-4)61-87-74(79)52-42-34-27-24-25-30-38-50-69-57-68(69)47-37-14-10-6-2/h19-20,64-72,77H,5-18,21-63H2,1-4H3,(H,82,83)(H,84,85)/b20-19-/t64?,65?,66?,67?,68?,69?,70-,71+,72+/m0/s1

> <INCHI_KEY>
PIMXFVLVKNPMOO-RCDAQYGGSA-N

> <FORMULA>
C76H140O17P2

> <MOLECULAR_WEIGHT>
1387.887

> <EXACT_MASS>
1386.956577044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
235

> <JCHEM_AVERAGE_POLARIZABILITY>
164.76453828840243

> <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)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
22.34842627966666

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
379.3003

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-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)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
