Mrv0541 02251201582D
51 50 0 0 1 0 999 V2000
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 5.9368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5710 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 4.2868 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.8730 3.5724 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
20.9999 3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6980 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9355 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.7605 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5855 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 6.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 6.7618 0.0000 C 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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
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 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 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
28 30 1 0 0 0 0
28 31 1 0 0 0 0
19 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 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
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
45 44 1 4 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
48 47 1 4 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
M CHG 2 23 -1 28 1
M END
> <DATABASE_ID>
FDB027969
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC=COC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/t41-/m1/s1
> <INCHI_KEY>
DFANIYFZNIJQEP-VQJSHJPSSA-N
> <FORMULA>
C42H76NO7P
> <MOLECULAR_WEIGHT>
738.0291
> <EXACT_MASS>
737.535940303
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
89.90447628645623
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.74
> <JCHEM_LOGP>
7.948021723528253
> <ALOGPS_LOGS>
-7.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835338
> <JCHEM_PKA_STRONGEST_BASIC>
-4.73174308460828
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
229.872
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027969
> <GENERIC_NAME>
PC(P-16:0/18:4(6Z,9Z,12Z,15Z))
$$$$