Mrv1572004261609322D          

 67 66  0  0  1  0            999 V2000
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    0.4855   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9144   -9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 24 21  1  0  0  0  0
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 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
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 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
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 58 10  1  0  0  0  0
 59 14  1  0  0  0  0
 60 16  1  0  0  0  0
 61 20  1  0  0  0  0
 62 22  1  0  0  0  0
 63 25  1  0  0  0  0
 64 27  1  0  0  0  0
 65 31  1  0  0  0  0
 66 33  1  0  0  0  0
 44 67  1  6  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CHEM037372

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,44H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8+,16-14+,22-20-,27-25+,33-31+/t44-/m1/s1

> <INCHI_KEY>
ZMNDHWFRGYCJKG-OWICXIILSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.135

> <EXACT_MASS>
807.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.32410102345443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5E,8E,11Z,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467006

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
249.05410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5E,8E,11Z,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$