Mrv0541 02231221532D
54 53 0 0 1 0 999 V2000
17.2314 -11.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5262 -11.7952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8210 -11.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9366 -11.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1159 -11.7952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5262 -12.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6418 -11.3881 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0489 -12.0932 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.2346 -10.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3469 -10.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0521 -11.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7573 -10.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4625 -11.3881 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.0553 -12.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0267 -10.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1676 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8388 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2678 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9821 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6968 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4110 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1143 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8286 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5433 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2576 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9723 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6866 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4012 -11.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4012 -10.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5235 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2380 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9525 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6670 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3815 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0959 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8104 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5249 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2394 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9539 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6683 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3828 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0973 -12.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8117 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8117 -13.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3448 -12.3064 0.0000 H 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 5 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
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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 1 0 0 0 0
51 52 1 0 0 0 0
52 6 1 0 0 0 0
52 53 2 0 0 0 0
2 54 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
FDB025136
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/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/h41H,6-40H2,1-5H3/t41-/m1/s1
> <INCHI_KEY>
OUQNLKQTFDIKCN-VQJSHJPSSA-N
> <FORMULA>
C43H86NO8P
> <MOLECULAR_WEIGHT>
776.1186
> <EXACT_MASS>
775.609105245
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
97.72154046702254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.78
> <JCHEM_LOGP>
9.447502374194922
> <ALOGPS_LOGS>
-7.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
229.66810000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025136
> <GENERIC_NAME>
PC(15:0/20:0)
$$$$