Mrv1652303132023252D          

 59 58  0  0  1  0            999 V2000
   24.6860   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9807   -8.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2756   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3911   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5704   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9807   -9.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0963   -8.1274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5035   -8.8325    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.6892   -7.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8015   -7.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5066   -8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2118   -7.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9170   -8.1274    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5098   -8.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6222   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9954   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4243   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8532   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5677   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2822   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9967   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4257   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1401   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8546   -8.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5691   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2836   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9981   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7125   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4270   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1415   -8.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -8.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   -7.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8346   -9.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5491   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2636   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9780   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6926   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4070   -9.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1215   -9.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8360   -9.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5505   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2649   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9794   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6939   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4084   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1229   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8373   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5518   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663  -10.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7699   -9.2421    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  1  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  2  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>
BMDB0008631

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCC\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/C\C=C/CCCCC

> <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/h14-17,20-22,24-26,28,30,46H,6-13,18-19,23,27,29,31-45H2,1-5H3/b16-14-,17-15-,22-20-,25-24-,26-21-,30-28-/t46-/m1/s1

> <INCHI_KEY>
MRTXALWCLLOFNU-RFGGSDOISA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
99.82638433628995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
9.498815759194922

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316269932

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008631

> <GENERIC_NAME>
PC(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))

$$$$