PE-NMe2(18:0/20:1(13Z))
  Mrv1652303302022182D          

 56 55  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
   35.1998   12.1351    0.0000 C   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
   17.6526   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2244   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5103   11.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7961   11.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5829    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5829    8.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8688    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1547    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4406    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7265    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0123    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2982    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5841    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8700    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1559    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4417    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0135    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1885    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7603    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0461    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3320    9.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179    9.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9038    9.4981    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
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  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
 36 37  2  0  0  0  0
 36 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  2  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
M  END
> <DATABASE_ID>
CDB003050

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h15,17,43H,5-14,16,18-42H2,1-4H3,(H,49,50)/b17-15-

> <INCHI_KEY>
FQMVTXVUCUUJPC-ICFOKQHNSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.172

> <EXACT_MASS>
801.624755796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.35552605369946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.41

> <JCHEM_LOGP>
13.103492229515501

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
229.79580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003050

> <GENERIC_NAME>
PE-NMe2(18:0/20:1(13Z))

$$$$