Mrv0541 02251206312D
53 52 0 0 1 0 999 V2000
-3.9467 -13.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -12.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 -13.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -13.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -13.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 -13.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -14.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 -13.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -12.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 -12.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -11.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -11.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 -12.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -11.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4725 -11.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -10.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4079 -9.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -9.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3434 -8.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 -8.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 -9.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2789 -7.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0584 -7.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2143 -6.7342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5907 -6.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7466 -5.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 -4.8439 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.5829 -5.4675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.6631 -4.2202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4993 -4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6552 -3.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -2.1434 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.9976 -2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3774 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3434 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9939 -6.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1498 -5.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5262 -5.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9293 -5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0853 -4.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8648 -4.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0207 -3.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8003 -3.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9562 -2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7357 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8916 -1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6712 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8271 -0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2035 0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3594 1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1389 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3702 -5.9241 0.0000 H 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 4 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 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
27 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 1 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
33 35 1 0 0 0 0
33 36 1 0 0 0 0
24 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 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
47 46 1 4 0 0 0
47 48 2 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
51 52 1 0 0 0 0
24 53 1 1 0 0 0
M CHG 2 28 -1 33 1
M END
> <DATABASE_ID>
FDB025617
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,26,28,40H,6-12,17-18,21,24-25,27,29-39H2,1-5H3/t40-/m1/s1
> <INCHI_KEY>
BMEBSYWMLXABAW-RRHRGVEJSA-N
> <FORMULA>
C42H74NO8P
> <MOLECULAR_WEIGHT>
752.0126
> <EXACT_MASS>
751.515204861
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
88.23795869004257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.20
> <JCHEM_LOGP>
7.193325425861589
> <ALOGPS_LOGS>
-7.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617128
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
230.65009999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradec-9-enoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025617
> <GENERIC_NAME>
PC(20:4(5Z,8Z,11Z,14Z)/14:1(9Z))
$$$$