m518
  Mrv1572012151517522D          

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M  END
> <DATABASE_ID>
M2MDB002738

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C76H140O17P2/c1-5-9-13-17-20-23-26-29-32-35-40-45-51-57-73(78)86-64-71(92-75(80)59-53-47-41-36-33-30-27-24-21-18-14-10-6-2)66-90-94(82,83)88-62-70(77)63-89-95(84,85)91-67-72(93-76(81)60-54-48-42-37-34-31-28-25-22-19-15-11-7-3)65-87-74(79)58-52-46-43-38-39-44-50-56-69-61-68(69)55-49-16-12-8-4/h23-28,68-72,77H,5-22,29-67H2,1-4H3,(H,82,83)(H,84,85)/b26-23-,27-24-,28-25-/t68?,69?,70-,71+,72+/m0/s1

> <INCHI_KEY>
IPUALBKDQROVCY-DOVDVYCLSA-N

> <FORMULA>
C76H140O17P2

> <MOLECULAR_WEIGHT>
1387.887

> <EXACT_MASS>
1386.956577044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
235

> <JCHEM_AVERAGE_POLARIZABILITY>
162.29533189487796

> <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)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
23.18223304633333

> <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>
385.34749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
76

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
