Mrv1652305221922372D
51 50 0 0 1 0 999 V2000
30.9216 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4440 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0151 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3171 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9216 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2072 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2072 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4927 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4927 3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3454 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7782 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0599 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7782 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0637 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3493 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2033 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6348 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9177 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9203 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6322 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2059 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3467 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4914 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7769 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7756 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9671 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 5.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.0624 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7296 8.4927 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
23.0624 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0296 7.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 7.8888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.3480 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 7.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 7.0638 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 5.4138 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 1 0 0 0 0
17 15 1 0 0 0 0
18 16 2 0 0 0 0
19 17 1 0 0 0 0
18 20 1 4 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 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 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
35 34 1 0 0 0 0
38 36 1 0 0 0 0
38 37 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 3 1 0 0 0 0
41 4 1 0 0 0 0
41 5 1 0 0 0 0
41 34 1 0 0 0 0
42 39 2 0 0 0 0
43 40 2 0 0 0 0
46 36 1 0 0 0 0
46 39 1 0 0 0 0
47 35 1 0 0 0 0
48 37 1 0 0 0 0
38 49 1 6 0 0 0
49 40 1 0 0 0 0
50 44 2 0 0 0 0
50 45 1 0 0 0 0
50 47 1 0 0 0 0
50 48 1 0 0 0 0
38 51 1 6 0 0 0
M CHG 2 41 1 45 -1
M END
> <DATABASE_ID>
FDB025192
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/t38-/m1/s1
> <INCHI_KEY>
IPMVHVDAYPUFKH-KXQOOQHDSA-N
> <FORMULA>
C40H78NO8P
> <MOLECULAR_WEIGHT>
732.023
> <EXACT_MASS>
731.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
89.32709928329236
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.25
> <JCHEM_LOGP>
7.751874722528251
> <ALOGPS_LOGS>
-7.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
216.98169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025192
> <GENERIC_NAME>
PC(16:1(9Z)/16:0)
$$$$