Mrv1652303132023232D          

 59 58  0  0  1  0            999 V2000
   18.1154   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4101   -9.2416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7050   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205   -9.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9998   -9.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4101  -10.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   -8.8345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9329   -9.5397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.1186   -8.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2309   -8.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9360   -8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6412   -8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3464   -8.8345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9392   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990   -7.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0516   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4261   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -9.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551   -8.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2840   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7130   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4275   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709   -9.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -8.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2853   -8.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4088  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8377  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9812  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6957  -11.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2680   -9.7626    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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008122

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,29,31,46H,6-7,9,11-13,15,17-19,23,27-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1

> <INCHI_KEY>
LQILTFYUCKNMSR-JEOKZORUSA-N

> <FORMULA>
C48H84NO8P

> <MOLECULAR_WEIGHT>
834.1562

> <EXACT_MASS>
833.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
98.85626732767658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.09

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
259.37270000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008122

> <GENERIC_NAME>
PC(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$