Mrv1652303302019582D
59 58 0 0 1 0 999 V2000
12.4855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3499 -2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9644 -11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3934 -10.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 -11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3499 -3.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6354 -3.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6289 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6354 -4.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3434 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9210 -4.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0579 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9210 -5.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7724 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2065 -5.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4868 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2065 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2013 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4920 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9158 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6302 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3447 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0592 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7775 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7737 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0631 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4881 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3486 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2026 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6341 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9171 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9197 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6315 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2052 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3460 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4907 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0605 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7762 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7749 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2664 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4414 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6328 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9184 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9184 -7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
31.0618 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4894 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6789 -10.6362 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
31.0618 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4894 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3789 -9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -10.0322 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.3473 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0289 -9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2039 -9.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.6328 -7.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 21 2 0 0 0 0
27 25 1 0 0 0 0
26 28 1 4 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 0 0 0 0
43 42 1 0 0 0 0
46 44 1 0 0 0 0
46 45 1 0 0 0 0
47 40 1 0 0 0 0
48 41 1 0 0 0 0
49 3 1 0 0 0 0
49 4 1 0 0 0 0
49 5 1 0 0 0 0
49 42 1 0 0 0 0
50 47 2 0 0 0 0
51 48 2 0 0 0 0
54 44 1 0 0 0 0
54 47 1 0 0 0 0
55 43 1 0 0 0 0
56 45 1 0 0 0 0
46 57 1 1 0 0 0
57 48 1 0 0 0 0
58 52 2 0 0 0 0
58 53 1 0 0 0 0
58 55 1 0 0 0 0
58 56 1 0 0 0 0
46 59 1 1 0 0 0
M CHG 2 49 1 53 -1
M END
> <DATABASE_ID>
CDB001025
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h21,26,46H,6-20,22-25,27-45H2,1-5H3/t46-/m1/s1
> <INCHI_KEY>
VKFMYKGEBZVPJU-YACUFSJGSA-N
> <FORMULA>
C48H94NO8P
> <MOLECULAR_WEIGHT>
844.2356
> <EXACT_MASS>
843.671705501
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
107.1453226220963
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
11.308424042528252
> <ALOGPS_LOGS>
-7.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
253.78970000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001025
> <GENERIC_NAME>
PC(18:1(9Z)/22:0)
$$$$