Mrv0541 02231222022D          

 59 58  0  0  1  0            999 V2000
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   18.0878   -8.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.4982   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2034   -8.4417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1038   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3907   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5341   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8770   -9.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  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
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 13 16  1  0  0  0  0
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 25 24  1  0  0  0  0
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 33 32  1  0  0  0  0
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  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008087

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,24-25,29,31,46H,6-13,15,18,21,23,26-28,30,32-45H2,1-5H3/b16-14-,19-17-,22-20-,25-24-,31-29-/t46-/m1/s1

> <INCHI_KEY>
BQFFJWIBGUKWIZ-DJYGVMKWSA-N

> <FORMULA>
C48H86NO8P

> <MOLECULAR_WEIGHT>
836.1721

> <EXACT_MASS>
835.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.87086997611182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.860737415861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060262

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
258.25610000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008087

> <GENERIC_NAME>
PC(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))

$$$$