Mrv0541 02231221522D          

 49 48  0  0  0  0            999 V2000
   18.4591   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7539   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0487   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1643   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436   -8.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7539   -9.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   -8.4417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2766   -9.1469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4624   -7.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5746   -8.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2798   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9850   -8.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6902   -8.4417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.2830   -9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3428   -7.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3953   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0567   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7712   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4856   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2001   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9146   -8.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6291   -8.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6291   -7.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0368  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3198  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6028   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8857  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1687   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5948  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921  -10.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576  -10.0710    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
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007929

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13-,35-32-

> <INCHI_KEY>
KSNPZAABSICMCR-CQWYKKOZSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.13100597983852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <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>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007929

> <GENERIC_NAME>
PC(14:1(9Z)/P-18:0)

$$$$