Mrv1652303302019582D
57 56 0 0 1 0 999 V2000
-2.0842 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3512 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9658 -6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3947 -5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3512 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6368 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6368 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7737 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9223 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9223 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4934 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7789 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0644 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3499 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6355 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9210 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2065 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3474 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4921 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0618 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7776 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2677 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4427 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6342 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9197 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9197 -2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0631 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6802 -6.3493 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
15.0631 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -5.7454 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.3487 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0302 -4.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -4.9204 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.6342 -3.2704 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 2 0 0 0 0
18 16 1 0 0 0 0
17 19 1 4 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 2 0 0 0 0
22 23 1 4 0 0 0
24 21 2 0 0 0 0
25 23 1 0 0 0 0
24 26 1 4 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
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
41 40 1 0 0 0 0
44 42 1 0 0 0 0
44 43 1 0 0 0 0
45 38 1 0 0 0 0
46 39 1 0 0 0 0
47 3 1 0 0 0 0
47 4 1 0 0 0 0
47 5 1 0 0 0 0
47 40 1 0 0 0 0
48 45 2 0 0 0 0
49 46 2 0 0 0 0
52 42 1 0 0 0 0
52 45 1 0 0 0 0
53 41 1 0 0 0 0
54 43 1 0 0 0 0
44 55 1 1 0 0 0
55 46 1 0 0 0 0
56 50 2 0 0 0 0
56 51 1 0 0 0 0
56 53 1 0 0 0 0
56 54 1 0 0 0 0
44 57 1 1 0 0 0
M CHG 2 47 1 51 -1
M END
> <DATABASE_ID>
FDB025334
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3/t44-/m1/s1
> <INCHI_KEY>
OJHJKEBRZSDTTL-USYZEHPZSA-N
> <FORMULA>
C46H86NO8P
> <MOLECULAR_WEIGHT>
812.1507
> <EXACT_MASS>
811.609105245
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
99.89642855503044
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icos-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.01
> <JCHEM_LOGP>
9.695443399194918
> <ALOGPS_LOGS>
-7.57
> <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>
246.8209
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icos-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025334
> <GENERIC_NAME>
PC(18:2(9Z,12Z)/20:1(11Z))
$$$$