Mrv0541 02231222122D          

 53 52  0  0  0  0            999 V2000
   23.3699   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9595   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0750   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2543   -7.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6646   -8.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7802   -6.9685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1874   -7.6736    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.3731   -6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4853   -6.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1905   -6.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8957   -6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6009   -6.9685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.1937   -7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2535   -6.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3061   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8227   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2516   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9661   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3951   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1095   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8240   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2530   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9675   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6820   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1109   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8254   -7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5398   -6.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9476   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2305   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5135   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7964   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0794   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3623   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6452   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9396   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2226   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5055   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7884   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6373   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9202   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2028   -8.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857   -8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -8.1898    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
 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
 37 36  2  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  2  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
  6 36  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008228

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,36,39,43H,6-8,10,12-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,39-36-

> <INCHI_KEY>
VKZKYJFORUZUEF-IEHHMJAHSA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.0823

> <EXACT_MASS>
765.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.55617951192468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
8.837159053528254

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
239.07400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008228

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/P-18:1(9Z))

$$$$