m35
  Mrv1572012091514062D          

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   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  2  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004057

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H59O11P/c1-3-5-7-9-11-12-14-15-17-19-26(32)21-30(35)41-28(25-40-42(36,37)39-23-27(33)22-31)24-38-29(34)20-18-16-13-10-8-6-4-2/h26-28,31-33H,3-25H2,1-2H3,(H,36,37)/t26?,27-,28+/m0/s1

> <INCHI_KEY>
DOTUURYUTVHNKT-GUQXXGRISA-N

> <FORMULA>
C30H59O11P

> <MOLECULAR_WEIGHT>
626.765

> <EXACT_MASS>
626.379499718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.58371341160287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
6.149691132333331

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.622641796894055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
160.0164

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
