Mrv0541 02231223162D          

 54 53  0  0  1  0            999 V2000
   20.9554   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2804   -4.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6053   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6306   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7535   -5.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3057   -3.8739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.9159   -3.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6955   -4.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9808   -3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6559   -3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3310   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0062   -3.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8681   -5.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4985   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2143   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9288   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6433   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3578   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0723   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5012   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2157   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2157   -3.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6074   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0364   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6088   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0377   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7522   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4667   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1812   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8957   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6101   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0391   -5.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0391   -6.2807    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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  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  2  0  0  0  0
  5 32  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  1  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>
BMDB0009163

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-/t41-/m1/s1

> <INCHI_KEY>
DTSBVGBBJCMGQC-QBXFUDBTSA-N

> <FORMULA>
C43H80NO8P

> <MOLECULAR_WEIGHT>
770.071

> <EXACT_MASS>
769.562155053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.94893153603626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
12.032562379136754

> <ALOGPS_LOGS>
-7.12

> <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>
221.95970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009163

> <GENERIC_NAME>
PE(18:3(9Z,12Z,15Z)/20:0)

$$$$