m205
  Mrv1572012091511372D          

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M  END
> <DATABASE_ID>
M2MDB002469

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C74H140O17P2/c1-5-9-13-17-20-23-26-29-32-35-38-43-49-55-71(76)84-62-69(90-73(78)57-51-45-40-37-34-31-28-25-22-19-15-11-7-3)64-88-92(80,81)86-60-68(75)61-87-93(82,83)89-65-70(63-85-72(77)56-50-44-39-36-33-30-27-24-21-18-14-10-6-2)91-74(79)58-52-46-41-42-48-54-67-59-66(67)53-47-16-12-8-4/h25,28,66-70,75H,5-24,26-27,29-65H2,1-4H3,(H,80,81)(H,82,83)/b28-25-/t66?,67?,68-,69+,70+/m0/s1

> <INCHI_KEY>
DXQKQYGHLJCWSX-BHNFQYRNSA-N

> <FORMULA>
C74H140O17P2

> <MOLECULAR_WEIGHT>
1363.865

> <EXACT_MASS>
1362.956577044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
233

> <JCHEM_AVERAGE_POLARIZABILITY>
162.41957617748267

> <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-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
23.016939029666666

> <ALOGPS_LOGS>
-7.40

> <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>
373.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
76

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
