Mrv0541 02231222122D          

 55 54  0  0  1  0            999 V2000
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   23.8629   -7.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.2733   -7.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9784   -7.4202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3856   -8.1254    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   26.6836   -7.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3888   -7.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0940   -7.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7991   -7.4202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3920   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5043   -7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5933   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3078   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0223   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7367   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1657   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5947   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0236   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7381   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7381   -6.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -9.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8681   -8.4760    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 18 17  1  0  0  0  0
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  5 34  1  0  0  0  0
 37 36  1  0  0  0  0
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 51 50  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008239

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26,28,42H,6-7,12-13,18-19,24-25,27,29-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1

> <INCHI_KEY>
AXSQCFMDFAHRIE-LBKKPZMUSA-N

> <FORMULA>
C44H74NO8P

> <MOLECULAR_WEIGHT>
776.034

> <EXACT_MASS>
775.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.39961184291168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
7.358619442528255

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
242.08530000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008239

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

$$$$