Mrv1652303302020022D          

 52 51  0  0  1  0            999 V2000
    4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8052    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447    9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   10.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   12.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  9  8  1  4  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 25 27  2  0  0  0  0
 25 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
 22 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 44 43  1  4  0  0  0
 44 45  2  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
 22 52  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB001081

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39H,3-13,15,18,20-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
ZTSRQLQWGSDQGP-LDLOPFEMSA-N

> <FORMULA>
C41H78NO8P

> <MOLECULAR_WEIGHT>
744.0337

> <EXACT_MASS>
743.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.34589114180427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
11.50534670580342

> <ALOGPS_LOGS>
-7.08

> <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>
211.6411

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-(octadec-11-enoyloxy)-3-(octadec-9-enoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001081

> <GENERIC_NAME>
PE(18:1(9Z)/18:1(11Z))

$$$$