Mrv0541 02251204172D
56 55 0 0 1 0 999 V2000
-8.7363 9.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9167 9.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 9.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1137 10.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2942 10.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 11.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 11.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 11.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 11.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 12.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 12.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 12.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 12.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 13.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 13.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 13.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 13.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 14.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 14.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 13.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 15.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 15.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6879 15.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5074 15.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9992 16.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8187 16.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3104 16.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 17.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 18.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1465 18.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 19.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3104 20.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8022 21.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 21.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9661 22.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 23.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1300 23.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8022 24.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2939 25.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9661 26.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4578 26.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1300 27.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 14.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 13.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3600 12.8416 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 13.1694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.6030 12.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6879 12.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 11.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 10.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 10.0026 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3698 10.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6947 9.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5405 9.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 15.7753 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
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
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 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 4 0 0 0
26 27 2 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 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
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
23 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
46 48 2 0 0 0 0
46 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 53 1 0 0 0 0
52 54 1 0 0 0 0
52 55 1 0 0 0 0
23 56 1 1 0 0 0
M CHG 2 47 -1 52 1
M END
> <DATABASE_ID>
FDB027999
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC=CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h38,41,45H,6-37,39-40,42-44H2,1-5H3/t45-/m1/s1
> <INCHI_KEY>
QWVYUFKGZQQYHH-WBVITSLISA-N
> <FORMULA>
C46H92NO7P
> <MOLECULAR_WEIGHT>
802.1989
> <EXACT_MASS>
801.661140815
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
102.79660934498582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.51
> <JCHEM_LOGP>
11.173983010194924
> <ALOGPS_LOGS>
-7.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598
> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002
> <JCHEM_REFRACTIVITY>
243.8096
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosanoyloxy)-3-(octadec-1-en-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027999
> <GENERIC_NAME>
PC(P-18:0/20:0)
$$$$