Mrv0541 02231221522D          

 47 46  0  0  0  0            999 V2000
   17.0448   -7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6344   -7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7500   -8.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9293   -8.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3396   -8.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4552   -7.6657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623   -8.3709    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0481   -6.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1603   -7.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655   -7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5707   -7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2759   -7.6657    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8687   -8.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9285   -6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9811   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6424   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3569   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7858   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003   -8.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2148   -7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2148   -6.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6225   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9055   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1885   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4714   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7544   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3202   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6146   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -9.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -9.2951    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  2  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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  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  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
  6 32  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007928

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-37(36-46-47(41,42)45-34-32-39(3,4)5)35-44-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15,30,33,37H,6-12,14,16-29,31-32,34-36H2,1-5H3/b15-13-,33-30-

> <INCHI_KEY>
RGNREBXBINFRJY-CNJFTRQRSA-N

> <FORMULA>
C38H74NO7P

> <MOLECULAR_WEIGHT>
687.9704

> <EXACT_MASS>
687.520290239

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
84.90034671940015

> <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)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
7.255512033528255

> <ALOGPS_LOGS>
-7.36

> <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>
208.11820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007928

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

$$$$