Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
   15.6600  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9548  -10.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2496  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3652  -10.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5445  -10.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9548  -11.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0703  -10.3372    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.4775  -11.0424    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6632   -9.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7755   -9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4807  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1859   -9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8911  -10.3372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.4839  -11.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5437   -9.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5962  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2576  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9721  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6866  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4010  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   -9.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3824  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258  -11.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403  -11.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403  -12.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7439  -11.3242    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
 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  1  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  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  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
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008006

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-/t40-/m1/s1

> <INCHI_KEY>
QJWDAOSZZYVBJZ-KXESGEQTSA-N

> <FORMULA>
C42H78NO8P

> <MOLECULAR_WEIGHT>
756.0444

> <EXACT_MASS>
755.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.98383180789149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
7.91716873919492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
228.41690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008006

> <GENERIC_NAME>
PC(16:1(9Z)/18:2(9Z,12Z))

$$$$