Mrv1652303132023232D          

 57 56  0  0  1  0            999 V2000
   18.0859  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3807  -10.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6755  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7911  -10.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703  -10.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3807  -11.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962  -10.3372    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9034  -11.0424    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0891   -9.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   -9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066  -10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   -9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169  -10.3372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9098  -11.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9696   -9.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0221  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111  -10.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256  -10.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3980  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414  -10.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559  -10.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559   -9.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2359  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9503  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9517  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -11.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -12.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2975  -11.4814    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  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
 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008116

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,31,33,44H,6-7,9,11-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1

> <INCHI_KEY>
PAQLDAUPMINLDS-UTNJSSBTSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.70209213890121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
8.609678429194922

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680202

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.1707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008116

> <GENERIC_NAME>
PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))

$$$$