Mrv0541 02231222102D          

 53 52  0  0  1  0            999 V2000
   24.3226   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6174   -8.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9122   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0277   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2070   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6174   -9.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7329   -8.4417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.1401   -9.1469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.3258   -7.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4381   -8.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1432   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8485   -8.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5536   -8.4417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.1465   -9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2063   -7.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2588   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0609   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4899   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6333   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3478   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0623   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4912   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2057   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9202   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6347   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3492   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0636   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7781   -8.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4926   -8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4926   -7.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1859   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9003  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3293  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0437   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4727   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1871  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6161  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3305   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0450  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7595   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1884   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9029  -10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9029  -10.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3475   -9.4876    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  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  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008199

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1

> <INCHI_KEY>
RAPKGPDUGWBPHR-QWFQJEORSA-N

> <FORMULA>
C42H78NO8P

> <MOLECULAR_WEIGHT>
756.0444

> <EXACT_MASS>
755.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.89423926644838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.43

> <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>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
228.41690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008199

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/16:0)

$$$$