Mrv0541 02251201472D          

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    6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9006    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   10.3342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7901   10.3342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4401   10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   11.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296   12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   12.8092    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.6151    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
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 35 38  1  0  0  0  0
 26 39  1  6  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
FDB025749

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,19-20,42H,6-12,14,16-18,21-41H2,1-5H3/t42-/m1/s1

> <INCHI_KEY>
CYQUGAJGPGKDFF-HUESYALOSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.1134

> <EXACT_MASS>
785.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.49008752936966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
236.5023

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025749

> <GENERIC_NAME>
PC(22:1(13Z)/14:1(9Z))

$$$$