Mrv1652303302020012D          

 56 55  0  0  1  0            999 V2000
   18.6572   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821   -5.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3070   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6318   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4553   -6.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0074   -5.5534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6177   -4.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3972   -6.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6826   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0328   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -5.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -6.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -4.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1684   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8829   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.9602    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  1  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
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  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  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB001071

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h43H,3-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1

> <INCHI_KEY>
SBFXSLRWWDOXBJ-VZUYHUTRSA-N

> <FORMULA>
C45H90NO8P

> <MOLECULAR_WEIGHT>
804.1718

> <EXACT_MASS>
803.640405373

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.21390402872507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
14.007464679136756

> <ALOGPS_LOGS>
-7.30

> <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>
227.8119

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(docosanoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001071

> <GENERIC_NAME>
PE(18:0/22:0)

$$$$