Mrv0541 02231223382D          

 53 52  0  0  1  0            999 V2000
   18.6867   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0116   -5.5306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3364   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3618   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6613   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848   -6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0369   -5.1409    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6471   -4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4267   -5.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7120   -4.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3871   -5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0622   -4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7374   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993   -6.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9455   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3744   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5179   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9468   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9468   -4.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2077   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9220   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6366   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4832   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9122   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6265   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3412   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0555   -6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7701   -6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7701   -7.5408    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  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 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  5  1  0  0  0  0
 36 37  2  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  2  0  0  0  0
 52  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009483

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h40H,3-39,43H2,1-2H3,(H,46,47)/t40-/m1/s1

> <INCHI_KEY>
OHUXILVCUSQMMW-RRHRGVEJSA-N

> <FORMULA>
C42H84NO8P

> <MOLECULAR_WEIGHT>
762.092

> <EXACT_MASS>
761.593455181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
96.25044323058262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
12.673758684136756

> <ALOGPS_LOGS>
-7.21

> <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>
214.00890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(docosanoyloxy)-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009483

> <GENERIC_NAME>
PE(22:0/15:0)

$$$$