Mrv1652305221922352D
51 50 0 0 1 0 999 V2000
-11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2966 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2966 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8677 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8507 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1532 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4387 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2953 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5809 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1519 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1349 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 10.3342 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1349 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 9.7302 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4204 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 8.9052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 7.2552 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 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
19 21 1 4 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 1 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 1 0 0 0
M CHG 2 41 1 45 -1
M END
> <DATABASE_ID>
FDB025160
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC
> <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/h17,19,38H,6-16,18,20-37H2,1-5H3/t38-/m1/s1
> <INCHI_KEY>
QIBZFHLFHCIUOT-KXQOOQHDSA-N
> <FORMULA>
C40H78NO8P
> <MOLECULAR_WEIGHT>
732.023
> <EXACT_MASS>
731.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
90.45325507729929
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(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>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001
> <JCHEM_REFRACTIVITY>
216.98170000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadec-9-enoyloxy)-3-(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB025160
> <GENERIC_NAME>
PC(16:0/16:1(9Z))
$$$$