m1389
  Mrv1572012151520132D          

 61 60  0  0  1  0            999 V2000
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    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9275   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0199   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.6121   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
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M  END
> <DATABASE_ID>
M2MDB006287

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(46)53-39-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)57-44(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,41-42,45H,3-12,17-18,23-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-,16-14-,21-19-,22-20-/t41-,42+/m0/s1

> <INCHI_KEY>
LTCGYYIQFPFMIB-NHPPMFAOSA-N

> <FORMULA>
C44H80O13P2

> <MOLECULAR_WEIGHT>
879.059

> <EXACT_MASS>
878.507416632

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.55487206092133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
12.033210851333333

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
238.25420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
