m813
  Mrv1572012151519182D          

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M  END
> <DATABASE_ID>
M2MDB003328

> <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)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC1CC1CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C74H136O17P2/c1-5-9-13-16-19-22-25-28-29-32-34-37-40-45-50-56-72(77)85-63-70(91-74(79)58-52-47-42-43-48-54-67-59-66(67)53-12-8-4)65-89-93(82,83)87-61-68(75)60-86-92(80,81)88-64-69(90-73(78)57-51-46-41-38-35-31-27-24-21-18-15-11-7-3)62-84-71(76)55-49-44-39-36-33-30-26-23-20-17-14-10-6-2/h23-24,26-29,66-70,75H,5-22,25,30-65H2,1-4H3,(H,80,81)(H,82,83)/b26-23-,27-24-,29-28-/t66?,67?,68-,69+,70+/m0/s1

> <INCHI_KEY>
IUOVHXBFBDHDHK-IQSFSHMVSA-N

> <FORMULA>
C74H136O17P2

> <MOLECULAR_WEIGHT>
1359.833

> <EXACT_MASS>
1358.925276915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
159.71892600133168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.87

> <JCHEM_LOGP>
22.293095716333326

> <ALOGPS_LOGS>
-7.28

> <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>
376.14549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
