m86
  Mrv1572012091514072D          

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M  END
> <DATABASE_ID>
M2MDB002033

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC1CC1CCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-3-5-7-9-10-11-12-13-14-15-16-22-26-30-41(45)51-39(35-50-52(46,47)49-33-38(43)32-42)34-48-40(44)29-25-21-18-17-20-24-28-37-31-36(37)27-23-19-8-6-4-2/h36-39,42-43H,3-35H2,1-2H3,(H,46,47)/t36?,37?,38-,39+/m0/s1

> <INCHI_KEY>
XLFQKCMCWQYOHD-NIJRPICPSA-N

> <FORMULA>
C41H79O10P

> <MOLECULAR_WEIGHT>
763.047

> <EXACT_MASS>
762.541085742

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.42289137345941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
11.491932474333332

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
207.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-{[9-(2-heptylcyclopropyl)nonanoyl]oxy}-2-(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
