
  Mrv0541 05311207212D          

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M  END
> <DATABASE_ID>
M2MDB001437

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m0/s1

> <INCHI_KEY>
PSYBVECDCRLWFY-SZAHLOSFSA-N

> <FORMULA>
C36H71O10P

> <MOLECULAR_WEIGHT>
694.9167

> <EXACT_MASS>
694.478485004

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
82.469964247921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
10.047914189333333

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
186.10690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
