Mrv0541 02241201352D          

 53 52  0  0  1  0            999 V2000
   23.2480   -3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5729   -4.1792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8977   -3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9231   -4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2226   -4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0461   -4.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5982   -3.7895    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2084   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9880   -4.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2733   -3.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9484   -3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6235   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2988   -3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1606   -4.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5055   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7885   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0714   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3543   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6373   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9202   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3463   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6293   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261   -3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8998   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0432   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7578   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4723   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9012   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6157   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   -4.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3316   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3316   -6.1963    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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  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
  5 15  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  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 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  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  2  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  6  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011383

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,35,38,42H,3-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

> <INCHI_KEY>
CPDVNQFVCLXOCQ-FTHMHTRFSA-N

> <FORMULA>
C43H80NO7P

> <MOLECULAR_WEIGHT>
754.0716

> <EXACT_MASS>
753.567240431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
92.89880042215555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
12.425337020116565

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890407542

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
222.29820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011383

> <GENERIC_NAME>
PE(P-18:0/20:3(5Z,8Z,11Z))

$$$$