Mrv0541 02231223562D          

 56 55  0  0  1  0            999 V2000
   22.0456   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3705   -4.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6954   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7208   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0203   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8437   -5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3958   -4.2078    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0061   -3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7856   -4.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0710   -3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7461   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4212   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0963   -4.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583   -5.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8755   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3044   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0190   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1624   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5913   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5556   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2701   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1280   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8424   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9858   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7003   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4148   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1293   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1293   -6.6146    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  1  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  2  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 29  1  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 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
 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 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
M  END
> <DATABASE_ID>
BMDB0009748

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h17-18,43H,3-16,19-42,46H2,1-2H3,(H,49,50)/b18-17-/t43-/m1/s1

> <INCHI_KEY>
XIUIMHKCALMPAK-YMELWFSDSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.1559

> <EXACT_MASS>
801.624755309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
100.94694225088696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
13.645543022470086

> <ALOGPS_LOGS>
-7.27

> <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>
228.92850000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009748

> <GENERIC_NAME>
PE(24:1(15Z)/16:0)

$$$$