Mrv1572004261613362D          

 57 56  0  0  1  0            999 V2000
   32.2400  -10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256   -9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -8.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822   -7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111   -6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677   -7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098   -6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   -5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 34  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 39  2  0  0  0  0
 43 40  2  0  0  0  0
 46 36  1  0  0  0  0
 46 39  1  0  0  0  0
 47 35  1  0  0  0  0
 48 37  1  0  0  0  0
 38 49  1  1  0  0  0
 49 40  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51 11  1  0  0  0  0
 52 13  1  0  0  0  0
 53 17  1  0  0  0  0
 54 18  1  0  0  0  0
 55 20  1  0  0  0  0
 56 21  1  0  0  0  0
 38 57  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038671

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38H,3-10,12,14-16,19,22-37,41H2,1-2H3,(H,44,45)/b13-11+,18-17+,21-20+/t38-/m1/s1

> <INCHI_KEY>
POQSUCXVUTUHBZ-BKACNLCXSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
728.005

> <EXACT_MASS>
727.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.64378070697683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
10.698856384136754

> <ALOGPS_LOGS>
-6.99

> <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>
134.38000000000002

> <JCHEM_REFRACTIVITY>
208.1567000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(pentadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(8Z,11Z,14Z)/15:0)

$$$$