Mrv0541 02231222062D          

 57 56  0  0  1  0            999 V2000
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    9.3611  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2190  -11.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6480  -11.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5059  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0783  -11.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9135  -12.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278  -12.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4858  -12.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2004  -12.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9038  -12.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 31 30  1  0  0  0  0
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 51 52  1  0  0  0  0
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 54 55  1  0  0  0  0
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 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008147

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/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/h14-17,20-22,24-25,27,31,33,44H,6-13,18-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1

> <INCHI_KEY>
ZZSZQATYGVHNLZ-PUMLCSCDSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.63344906723587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.1707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008147

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))

$$$$