Mrv0541 09121201012D          

 55 54  0  0  0  0            999 V2000
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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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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 34 35  1  0  0  0  0
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 38 39  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  24  -1  30   1
M  END
> <DATABASE_ID>
CHEM032855

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8+,16-14+,22-20+,25-24+,29-27+,35-33+

> <INCHI_KEY>
QQQQNYAHSSIZBU-MIMIONRCSA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.1195

> <EXACT_MASS>
791.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.57275814502732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
8.990474025194922

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607478746306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141005511601818

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
250.41610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine

> <CAS>
97717-93-6

$$$$