Mrv0541 02251204302D          

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    6.1621   14.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4428   15.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1746   20.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 21 54  1  1  0  0  0
M  CHG  2  45  -1  50   1
M  END
> <DATABASE_ID>
FDB027992

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,39,43H,6-35,37-38,40-42H2,1-5H3/t43-/m1/s1

> <INCHI_KEY>
HCBLXOORGBFPGF-VZUYHUTRSA-N

> <FORMULA>
C44H88NO7P

> <MOLECULAR_WEIGHT>
774.1458

> <EXACT_MASS>
773.629840687

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.09085837573305

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
10.284845680194923

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
234.6076

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027992

> <GENERIC_NAME>
PC(P-18:0/18:0)

$$$$