m48
  Mrv1572012091514062D          

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    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004072

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H63O11P/c1-3-5-7-9-11-12-13-14-16-18-20-22-31(36)43-30(27-42-44(38,39)41-25-29(35)24-33)26-40-32(37)23-28(34)21-19-17-15-10-8-6-4-2/h28-30,33-35H,3-27H2,1-2H3,(H,38,39)/t28?,29-,30+/m0/s1

> <INCHI_KEY>
DZZCPOYJBYZBMC-YHCMTOLSSA-N

> <FORMULA>
C32H63O11P

> <MOLECULAR_WEIGHT>
654.819

> <EXACT_MASS>
654.410799847

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.81353882632916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
7.038828462333334

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622642515611275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771575963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
169.2184

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(3-hydroxydodecanoyl)oxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
