PE-NMe(18:3(6Z,9Z,12Z)/20:0)
  Mrv1652303302022262D          

 55 54  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3574    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6433    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2151    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5010    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7869    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0727    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6445    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9304    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2163    9.4882    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
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  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
 15 35  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 35 36  2  0  0  0  0
 35 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
M  END
> <DATABASE_ID>
CDB003174

> <DATABASE_NAME>
CDB

> <SMILES>
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h13,15,19,22,26,28,42,45H,4-12,14,16-18,20-21,23-25,27,29-41H2,1-3H3,(H,48,49)/b15-13-,22-19-,28-26-

> <INCHI_KEY>
UCPXGIDXZMZQFH-YLAWWRMCSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.113

> <EXACT_MASS>
783.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.60921068986137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.25624452744056

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739196

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
226.73430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003174

> <GENERIC_NAME>
PE-NMe(18:3(6Z,9Z,12Z)/20:0)

$$$$