
  Mrv0541 02241201102D          

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    9.7253   -9.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -9.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000793

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1

> <INCHI_KEY>
PYSDYMWMDIXQNB-GPJPVTGXSA-N

> <FORMULA>
C40H77O10P

> <MOLECULAR_WEIGHT>
749.0071

> <EXACT_MASS>
748.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
90.83861655909061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
11.464267192666668

> <ALOGPS_LOGS>
-6.86

> <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>
205.62750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
