m9
  Mrv1572012091514062D          

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   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6928  -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
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    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5834  -24.5500    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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 10  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB004030

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H61O11P/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-31(36)40-26-30(27-42-44(38,39)41-25-29(35)24-33)43-32(37)23-28(34)21-19-17-8-6-4-2/h11-12,28-30,33-35H,3-10,13-27H2,1-2H3,(H,38,39)/b12-11-/t28?,29-,30+/m0/s1

> <INCHI_KEY>
IMPXUTLHCUEPBX-MIJJTBKJSA-N

> <FORMULA>
C32H61O11P

> <MOLECULAR_WEIGHT>
652.803

> <EXACT_MASS>
652.395149782

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89439191494188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
6.676906805666663

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <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>
170.335

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(3-hydroxydecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
