PE-NMe(20:1(13Z)/22:1(13Z))
  Mrv1652303302022332D          

 59 58  0  0  0  0            999 V2000
   29.3979   11.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4020   10.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3645   11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6163   10.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1973   11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0562   10.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0598   10.8437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0598   11.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0895   10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8848   10.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6842   11.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4497   10.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2019   11.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9967   10.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3978    9.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9362   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9362   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2221   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5080   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0797   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3656   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9373   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2232   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5091   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7950   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0809   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3667   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5417   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8276   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1135   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3994   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6853   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7847    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7847    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0706    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3565    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6423    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9282    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2141    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7858    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0717    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3576    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6435    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3902    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6761    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9620    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5338    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8196    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1055    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3914    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6773    9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  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 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB003274

> <DATABASE_NAME>
CDB

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h15,17-18,20,46,49H,4-14,16,19,21-45H2,1-3H3,(H,52,53)/b17-15-,20-18-

> <INCHI_KEY>
MRDYAUFJRUPYSD-GRFWKSNNSA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.237

> <EXACT_MASS>
841.656055924

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.1228796523214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
14.396440844107229

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
244.02170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(13Z)-docos-13-enoyloxy]-3-[(13Z)-icos-13-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003274

> <GENERIC_NAME>
PE-NMe(20:1(13Z)/22:1(13Z))

$$$$