Mrv1652303302019572D          

 57 56  0  0  1  0            999 V2000
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  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9124   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105  -11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1545  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7256   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8664   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4204   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  4  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  6  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 44 57  1  6  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CDB001002

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
BBIXKOPOMMUIOM-USYZEHPZSA-N

> <FORMULA>
C46H90NO8P

> <MOLECULAR_WEIGHT>
816.1825

> <EXACT_MASS>
815.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.29477315843727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
10.419286712528253

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
244.58770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001002

> <GENERIC_NAME>
PC(16:0/22:1(13Z))

$$$$