Mrv0541 02231222572D          

 54 53  0  0  1  0            999 V2000
   24.9626   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2875   -5.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6124   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6378   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9373   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7607   -6.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3128   -5.5534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9231   -4.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7026   -6.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9880   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6631   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3382   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0133   -5.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8753   -6.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9346   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6490   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3635   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0780   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7925   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5070   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2214   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9359   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6504   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3648   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0793   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7938   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5083   -5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2228   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2228   -4.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7567   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1857   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0436   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4726   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1870   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9015   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6160   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3304   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0449   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4739   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1884   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9028   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6173   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3318   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0462   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0462   -7.9602    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  0  0  0  0
 28 29  2  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 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  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0008882

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,16-17,41H,3-9,11,13-15,18-40,44H2,1-2H3,(H,47,48)/b12-10-,17-16-/t41-/m1/s1

> <INCHI_KEY>
QHFLHJLJIVRZEW-KBELHWENSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.0868

> <EXACT_MASS>
771.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
95.22646708728533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(15Z)-tetracos-15-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
12.39448403580342

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
220.84310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(15Z)-tetracos-15-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008882

> <GENERIC_NAME>
PE(14:1(9Z)/24:1(15Z))

$$$$