m10
  Mrv1572012091514062D          

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    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004031

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CC(O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H63O11P/c1-3-5-7-10-15-19-29(35)22-33(38)44-31(26-43-45(39,40)42-24-30(36)23-34)25-41-32(37)20-16-12-9-11-14-18-28-21-27(28)17-13-8-6-4-2/h27-31,34-36H,3-26H2,1-2H3,(H,39,40)/t27?,28?,29?,30-,31+/m0/s1

> <INCHI_KEY>
LAGVQECOFFXEMS-AIMSBCCHSA-N

> <FORMULA>
C33H63O11P

> <MOLECULAR_WEIGHT>
666.83

> <EXACT_MASS>
666.410799847

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73198550247253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
6.704572087333334

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
171.91240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
