Mrv0541 02231223242D          

 60 59  0  0  1  0            999 V2000
   24.9528   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2777   -4.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6025   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6279   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9274   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7508   -5.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3030   -4.1194    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.9132   -3.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6928   -4.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9781   -3.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6532   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3283   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0035   -4.1194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8654   -5.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4958   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6392   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0682   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7826   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2116   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9260   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6406   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3550   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0695   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7840   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4985   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2129   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2129   -3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7469   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4613   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3192   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0338   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7482   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4627   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1772   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6061   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0350   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7496   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4640   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1785   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8930   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6074   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3219   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364   -6.5262    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  5  1  0  0  0  0
 34 35  2  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  2  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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009278

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,50H2,1-2H3,(H,53,54)/b19-17-,20-18-/t47-/m1/s1

> <INCHI_KEY>
GFNXSHJMMCRBMB-FRWASNMLSA-N

> <FORMULA>
C49H94NO8P

> <MOLECULAR_WEIGHT>
856.2463

> <EXACT_MASS>
855.671705501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
107.85501097266888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
15.061896025803424

> <ALOGPS_LOGS>
-7.33

> <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>
248.44910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009278

> <GENERIC_NAME>
PE(20:1(11Z)/24:1(15Z))

$$$$