Mrv1652305221922392D
49 48 0 0 0 0 999 V2000
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5736 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0296 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5736 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8591 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8591 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1447 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1447 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4302 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7157 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0012 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2868 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5723 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8578 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 0.7954 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.9999 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3171 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 1.3993 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9671 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 2.2243 0.0000 P 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 2 0 0 0 0
20 18 1 0 0 0 0
19 21 1 4 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 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
35 32 2 0 0 0 0
36 34 1 0 0 0 0
39 37 1 0 0 0 0
39 38 1 0 0 0 0
40 33 1 0 0 0 0
41 3 1 0 0 0 0
41 4 1 0 0 0 0
41 5 1 0 0 0 0
41 34 1 0 0 0 0
42 40 2 0 0 0 0
35 45 1 4 0 0 0
45 39 1 0 0 0 0
46 37 1 0 0 0 0
46 40 1 0 0 0 0
47 36 1 0 0 0 0
48 38 1 0 0 0 0
49 43 2 0 0 0 0
49 44 1 0 0 0 0
49 47 1 0 0 0 0
49 48 1 0 0 0 0
M CHG 2 41 1 44 -1
M END
> <DATABASE_ID>
FDB025218
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCC=CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,32,35,39H,6-16,18,20-31,33-34,36-38H2,1-5H3
> <INCHI_KEY>
KQAIGMPEJCAVJO-UHFFFAOYSA-N
> <FORMULA>
C40H78NO7P
> <MOLECULAR_WEIGHT>
716.0236
> <EXACT_MASS>
715.551590367
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
89.74651074535461
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[2-(hexadec-1-en-1-yloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.65
> <JCHEM_LOGP>
8.144649363528256
> <ALOGPS_LOGS>
-7.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141822196
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
217.32019999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(hexadec-1-en-1-yloxy)-3-(hexadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025218
> <GENERIC_NAME>
PC(16:1(9Z)/P-16:0)
$$$$