Mrv1652309112118282D
53 52 0 0 0 0 999 V2000
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
23.9467 9.7006 0.0000 C 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 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 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 O 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
29.6624 10.5256 0.0000 O 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
27.5190 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 8.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 7.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.0585 7.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4085 7.2256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
28.2335 6.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 4.7506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
26.3921 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2171 4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 4.3381 0.0000 C 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
8 9 1 0 0 0 0
9 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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 2 0 0 0 0
23 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
32 31 1 4 0 0 0
32 33 2 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
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
20 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
44 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
50 52 1 0 0 0 0
50 53 1 0 0 0 0
M CHG 2 46 -1 50 1
M END
> <DATABASE_ID>
HMDB0256160
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3
> <INCHI_KEY>
MFHIZGSSDZJFKD-UHFFFAOYSA-N
> <FORMULA>
C43H84NO8P
> <MOLECULAR_WEIGHT>
774.118
> <EXACT_MASS>
773.593455667
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
97.12260802649817
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(heptadecanoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
9.085580717528252
> <ALOGPS_LOGS>
-7.61
> <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>
230.78469999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(heptadecanoyloxy)-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$