PC(18:3(6Z,9Z,12Z)/20:1(13Z))
Mrv1652303302022272D
57 56 0 0 0 0 999 V2000
17.2904 -10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5851 -10.5970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8800 -10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9955 -10.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1748 -10.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5851 -11.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7007 -10.1899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1079 -10.8951 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.2936 -9.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4058 -9.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1110 -10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8162 -9.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5214 -10.1899 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.1142 -10.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1740 -9.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2266 -10.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3743 -11.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4603 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4603 -9.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0321 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3179 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6038 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8897 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3506 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8115 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -10.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 -10.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8707 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8707 -12.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1566 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4425 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7283 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0142 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3001 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5860 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8719 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1577 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4436 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7295 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0154 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3012 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9056 -11.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 -11.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 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
13 15 1 0 0 0 0
13 16 1 0 0 0 0
5 18 1 0 0 0 0
6 37 1 0 0 0 0
2 17 1 1 0 0 0
18 19 2 0 0 0 0
18 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 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 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
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 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 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 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
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
FDB095624
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO8P/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/h15-18,21,24,28,30,44H,6-14,19-20,22-23,25-27,29,31-43H2,1-5H3/b17-15-,18-16-,24-21-,30-28-/t44-/m1/s1
> <INCHI_KEY>
DTTXKVMHUCYAMC-HUQPMSKCSA-N
> <FORMULA>
C46H84NO8P
> <MOLECULAR_WEIGHT>
810.151
> <EXACT_MASS>
809.593455667
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
97.61969082751162
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.04
> <JCHEM_LOGP>
9.333521742528253
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632107
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
247.93750000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095624
> <GENERIC_NAME>
PC(18:3(6Z,9Z,12Z)/20:1(13Z))
$$$$