Mrv1652303302019582D          

 59 58  0  0  1  0            999 V2000
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   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3006   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 22 23  1  4  0  0  0
 24 23  1  0  0  0  0
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 26 28  1  4  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
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 37 35  1  0  0  0  0
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 51 48  2  0  0  0  0
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 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 46 59  1  1  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CDB001026

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20-22,26,46H,6-19,23-25,27-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
MOAVQOSWWXXGJQ-YACUFSJGSA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.2197

> <EXACT_MASS>
841.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.76723014826223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
10.946502385861589

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
254.9063

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001026

> <GENERIC_NAME>
PC(18:1(9Z)/22:1(13Z))

$$$$