Mrv0541 02231221542D          

 49 48  0  0  1  0            999 V2000
   17.6832   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9780   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2728   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3884   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9780  -10.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0935   -9.5711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5007  -10.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6864   -8.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5039   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2091   -9.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142   -9.5711    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.5071  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5669   -8.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6194   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8519   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5664   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7098   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -8.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8345  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5490  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2635  -12.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8948  -10.6170    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  1  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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  6  1  0  0  0  0
 47 48  2  0  0  0  0
  2 49  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007966

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15,36H,6-12,14,16-35H2,1-5H3/b15-13-/t36-/m1/s1

> <INCHI_KEY>
XIVQWQSVYQCUSU-MRDDHZETSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.9698

> <EXACT_MASS>
703.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
85.468903883906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
6.8627373925282535

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
207.77970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007966

> <GENERIC_NAME>
PC(16:0/14:1(9Z))

$$$$