Mrv1652303302020002D
63 62 0 0 1 0 999 V2000
8.2283 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9428 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6573 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3717 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0862 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5151 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2296 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9441 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6586 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.3756 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 10.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 11.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.2651 11.7631 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.9151 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 12.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 13.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 14.2381 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.9315 13.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1065 14.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 14.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2361 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9506 14.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 10.1131 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 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
22 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
29 31 2 0 0 0 0
29 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
35 37 1 0 0 0 0
35 38 1 0 0 0 0
26 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 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
53 52 1 4 0 0 0
53 54 2 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
26 63 1 1 0 0 0
M CHG 2 30 -1 35 1
M END
> <DATABASE_ID>
CDB001051
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/t50-/m1/s1
> <INCHI_KEY>
SDEURMLKLAEUAY-VCZQVZGSSA-N
> <FORMULA>
C52H100NO8P
> <MOLECULAR_WEIGHT>
898.3261
> <EXACT_MASS>
897.718655693
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
115.33678643725057
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(docos-13-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.83
> <JCHEM_LOGP>
12.72477704586159
> <ALOGPS_LOGS>
-7.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
273.3103
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis(docos-13-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001051
> <GENERIC_NAME>
PC(22:1(13Z)/22:1(13Z))
$$$$