Mrv0541 02251204372D          

 55 54  0  0  1  0            999 V2000
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    3.5724    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    8.9052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.5408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  9  8  1  4  0  0  0
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 31 33  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 22 55  1  6  0  0  0
M  CHG  2  26  -1  31   1
M  END
> <DATABASE_ID>
FDB025430

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCC=CCC=CCC=CCC=CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,42H,6-7,12-13,18-19,24-25,30-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
RYWHBQHFYXLTOJ-HUESYALOSA-N

> <FORMULA>
C44H72NO8P

> <MOLECULAR_WEIGHT>
774.0181

> <EXACT_MASS>
773.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.53275220101422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.996697785861587

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469093

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744161193855837

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
243.2019

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025430

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))

$$$$