Mrv1652305221922342D
54 53 0 0 1 0 999 V2000
12.2486 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5341 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5341 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8197 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8197 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7566 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6762 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9618 8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3263 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 9.6197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3263 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 9.0158 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6119 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 8.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 6.5408 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 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 2 0 0 0 0
21 22 1 4 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 19 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 2 0 0 0 0
31 29 1 0 0 0 0
30 32 1 4 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
38 37 1 0 0 0 0
41 39 1 0 0 0 0
41 40 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 3 1 0 0 0 0
44 4 1 0 0 0 0
44 5 1 0 0 0 0
44 37 1 0 0 0 0
45 42 2 0 0 0 0
46 43 2 0 0 0 0
49 39 1 0 0 0 0
49 42 1 0 0 0 0
50 38 1 0 0 0 0
51 40 1 0 0 0 0
41 52 1 1 0 0 0
52 43 1 0 0 0 0
53 47 2 0 0 0 0
53 48 1 0 0 0 0
53 50 1 0 0 0 0
53 51 1 0 0 0 0
41 54 1 1 0 0 0
M CHG 2 44 1 48 -1
M END
> <DATABASE_ID>
FDB025141
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,41H,6-13,15,17-19,22,25-27,29,31-40H2,1-5H3/t41-/m1/s1
> <INCHI_KEY>
ZSWHHKKYMMYPPD-VQJSHJPSSA-N
> <FORMULA>
C43H78NO8P
> <MOLECULAR_WEIGHT>
768.0551
> <EXACT_MASS>
767.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
92.44875301544245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.56
> <JCHEM_LOGP>
7.999815747528257
> <ALOGPS_LOGS>
-7.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467006
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
234.13450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosa-5,8,11,14-tetraenoyloxy)-3-(pentadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025141
> <GENERIC_NAME>
PC(15:0/20:4(5Z,8Z,11Z,14Z))
$$$$