Mrv0541 02231221582D          

 49 48  0  0  0  0            999 V2000
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   15.0432  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   -9.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4536  -10.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6328  -10.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0432  -10.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1587   -9.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5659  -10.4040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7516   -8.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8639   -9.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5691   -9.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2743   -9.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9794   -9.6988    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.5723  -10.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6321   -8.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6846  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0605   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -8.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3261  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6091  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4579  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7409  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988  -10.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813  -11.3282    0.0000 C   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  0  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
  6 34  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008027

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,32,35,39H,6-16,18,20-31,33-34,36-38H2,1-5H3/b19-17-,35-32-

> <INCHI_KEY>
KQAIGMPEJCAVJO-JVTCOHPVSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.76068704637164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.32020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008027

> <GENERIC_NAME>
PC(16:1(9Z)/P-16:0)

$$$$