Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   23.2717   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664   -6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8613   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9768   -6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1561   -6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664   -7.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6820   -6.2613    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0892   -6.9665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.2749   -5.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3872   -5.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0923   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7975   -5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5027   -6.2613    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0955   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1553   -5.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2079   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4389   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0114   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4403   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8693   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5838   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2982   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272   -6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   -6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   -5.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   -7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -7.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1348   -7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8493   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2783   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927   -7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072   -7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   -7.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1362   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506   -7.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5651   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2796   -7.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9941   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7086   -7.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4230   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1375   -7.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8520   -7.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8520   -8.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3359   -7.3956    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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  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
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008663

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,28,30,34,36,46H,6-13,15,17-19,23,27,29,31-33,35,37-45H2,1-5H3/b16-14-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1

> <INCHI_KEY>
BMDGYQSEWGPUNB-ZOAQPGSISA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.1513981572962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
9.498815759194922

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.74588811155819

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008663

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

$$$$