Mrv0541 02231223282D          

 58 57  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   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9260   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6406   -4.0966    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
    8.0323   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468   -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
   13.0337   -5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7482   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4626   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1771   -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
   18.7495   -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
   20.1784   -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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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  6  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009337

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,25,27,31,33,45H,3-16,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/b19-17-,20-18-,27-25-,33-31-/t45-/m1/s1

> <INCHI_KEY>
CVFPDQMGCKGCPE-DAAUVCJTSA-N

> <FORMULA>
C47H86NO8P

> <MOLECULAR_WEIGHT>
824.1614

> <EXACT_MASS>
823.609105245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
101.47642921082327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
13.448915382470087

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
241.48030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009337

> <GENERIC_NAME>
PE(20:3(5Z,8Z,11Z)/22:1(13Z))

$$$$