Mrv0541 02251201512D
58 57 0 0 1 0 999 V2000
7.0176 13.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6958 12.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6280 11.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3061 11.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2383 10.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9165 10.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8486 9.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5268 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2727 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9509 8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6969 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1210 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7991 8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5451 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2232 8.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9692 8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6473 8.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3933 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0714 8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8174 8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4955 7.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4277 7.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2415 8.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9196 7.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6656 8.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7334 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4794 9.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5472 10.2181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.7250 10.2859 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.3694 10.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6150 11.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3610 11.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4288 12.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1747 12.5672 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
24.5271 11.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8224 13.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9207 12.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3437 7.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0897 8.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1575 8.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7678 7.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5138 7.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5816 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3276 9.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0057 8.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7517 9.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4298 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1758 8.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8539 8.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5999 8.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6677 9.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4137 9.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4815 10.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2275 11.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2953 11.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0412 12.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1090 13.1545 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
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
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 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 2 0 0 0 0
22 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
29 31 2 0 0 0 0
29 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
35 37 1 0 0 0 0
35 38 1 0 0 0 0
26 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 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
49 48 1 4 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 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
57 58 1 0 0 0 0
M CHG 2 30 -1 35 1
M END
> <DATABASE_ID>
FDB025788
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14-17,20-22,26,46H,6-13,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1
> <INCHI_KEY>
QQIYXJBHMDYXHH-YACUFSJGSA-N
> <FORMULA>
C48H88NO8P
> <MOLECULAR_WEIGHT>
838.188
> <EXACT_MASS>
837.624755309
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
103.80165201311937
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.29
> <JCHEM_LOGP>
10.222659072528254
> <ALOGPS_LOGS>
-7.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
257.13949999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.73e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(docosa-13,16-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025788
> <GENERIC_NAME>
PC(22:2(13Z,16Z)/18:2(9Z,12Z))
$$$$