Mrv0541 02231223242D          

 60 59  0  0  1  0            999 V2000
   24.3537   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6786   -4.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0034   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0288   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3283   -4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1518   -5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7039   -4.2078    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3141   -3.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0937   -4.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3790   -3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0541   -4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7292   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4044   -4.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2663   -5.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1822   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3256   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7546   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4691   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1835   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6125   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3270   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0415   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7560   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4704   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1849   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8994   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138   -3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5767   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7201   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1491   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8636   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5781   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2925   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0070   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7215   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4359   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1505   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8649   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5794   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2939   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0083   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7228   -5.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4373   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4373   -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  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  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 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>
BMDB0009277

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H96NO8P/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/h18,20,47H,3-17,19,21-46,50H2,1-2H3,(H,53,54)/b20-18-/t47-/m1/s1

> <INCHI_KEY>
TVWRNQYOSCEXMG-KDNXRFBZSA-N

> <FORMULA>
C49H96NO8P

> <MOLECULAR_WEIGHT>
858.2622

> <EXACT_MASS>
857.687355565

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
109.49068878751957

> <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-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
15.423817682470087

> <ALOGPS_LOGS>
-7.38

> <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>
247.33250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009277

> <GENERIC_NAME>
PE(20:1(11Z)/24:0)

$$$$