Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   21.6511  -11.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9459  -12.0997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2407  -11.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3563  -12.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5356  -12.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9459  -12.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0614  -11.6926    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.4686  -12.3978    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.6543  -10.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7666  -11.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4718  -11.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1770  -11.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8822  -11.6926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.4750  -12.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5348  -10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5873  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1039  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5329  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9619  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1053  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2487  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6777  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3921  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1066  -12.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8211  -11.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8211  -10.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9432  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867  -12.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8011  -13.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9445  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6591  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3735  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8025  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5169  -12.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -13.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2314  -14.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7056  -12.6501    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  1  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  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
 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  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008404

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,44H,6-8,10,12-13,18-19,23,27-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1

> <INCHI_KEY>
ONHNZXQSGXKTJD-FKOQMNRQSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.45404577095422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.70

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.17070000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008404

> <GENERIC_NAME>
PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))

$$$$