Mrv0541 02231222022D          

 59 58  0  0  1  0            999 V2000
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   17.9896   -9.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2844   -9.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4000   -9.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1052   -9.4140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.5124  -10.1192    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6981   -8.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8103   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5155   -9.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2207   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9259   -9.4140    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   23.6311   -9.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5765   -9.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -9.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -9.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4345   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8634   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5779   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2924   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7214   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1503   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8648   -9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8648   -8.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711  -10.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856  -11.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001  -10.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145  -11.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290  -10.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435  -11.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579  -11.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4159  -10.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303  -11.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8475  -10.3126    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
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 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>
BMDB0008086

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO8P/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/h14,16-17,19-20,22,46H,6-13,15,18,21,23-45H2,1-5H3/b16-14-,19-17-,22-20-/t46-/m1/s1

> <INCHI_KEY>
XNHCNUBXMMIUNS-IMLSBYECSA-N

> <FORMULA>
C48H90NO8P

> <MOLECULAR_WEIGHT>
840.2039

> <EXACT_MASS>
839.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
104.30946790767419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
10.584580729194917

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
256.02290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008086

> <GENERIC_NAME>
PC(18:1(11Z)/22:2(13Z,16Z))

$$$$