
  Mrv0541 02241201112D          

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M  END
> <DATABASE_ID>
M2MDB006390

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39-40,43-44H,3-16,18,20-38H2,1-2H3,(H,47,48)/b19-17-/t39-,40+/m0/s1

> <INCHI_KEY>
URDBSUCIYKJPCG-INSSKLQOSA-N

> <FORMULA>
C42H81O10P

> <MOLECULAR_WEIGHT>
777.0603

> <EXACT_MASS>
776.556735324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
94.09871232328666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
12.353404522666665

> <ALOGPS_LOGS>
-6.96

> <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>
148.82000000000002

> <JCHEM_REFRACTIVITY>
214.82950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
