Mrv0541 02231221502D          

 47 46  0  0  1  0            999 V2000
   16.7993   -6.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0940   -6.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3889   -6.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5044   -6.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6837   -6.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0940   -7.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2096   -6.4381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6168   -7.1433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8025   -5.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9148   -6.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6199   -6.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3251   -6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0303   -6.4381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6231   -7.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6829   -5.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7355   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1113   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5402   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2548   -6.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9692   -6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9692   -5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8072   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5216   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2361   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9506   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6651   -7.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3796   -8.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3796   -8.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9127   -7.3072    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  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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  6  1  0  0  0  0
 45 46  2  0  0  0  0
  2 47  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007900

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12-15,34H,6-11,16-33H2,1-5H3/b14-12-,15-13-/t34-/m1/s1

> <INCHI_KEY>
AVCZHZMYOZARRJ-JWLMTKEBSA-N

> <FORMULA>
C36H68NO8P

> <MOLECULAR_WEIGHT>
673.9008

> <EXACT_MASS>
673.468254669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
79.78309428039529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
5.611678405861589

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
199.69430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-dimyristoleoyl lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007900

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

$$$$