Mrv1652303132023242D          

 57 56  0  0  1  0            999 V2000
   23.4877   -8.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7825   -8.4461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0773   -8.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1929   -8.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3722   -8.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7825   -9.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8980   -8.0390    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3052   -8.7441    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4909   -7.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6032   -7.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3084   -8.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0136   -7.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7188   -8.0390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.3116   -8.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3714   -7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4239   -8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5129   -8.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2274   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9419   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6563   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7998   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5143   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2288   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9432   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6577   -8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6577   -7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6364   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0653   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4943   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2088   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3522   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0667   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7811   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4957   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2101   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9246   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6391   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3535   -9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0680   -9.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0680  -10.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6404   -9.1143    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  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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  1  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  1  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>
BMDB0008212

> <DATABASE_NAME>
bmdb

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

> <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/h9,11,14-17,20-22,24-25,27,44H,6-8,10,12-13,18-19,23,26,28-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1

> <INCHI_KEY>
WZLXKZRHVGVNTE-NYMMKBANSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.1031

> <EXACT_MASS>
805.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.62611287779869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(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>
-6.744159309192927

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.1707000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008212

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

$$$$