Mrv0541 02251208222D
50 49 0 0 1 0 999 V2000
14.8287 -3.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9721 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4167 -3.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5431 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6866 -3.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8799 -4.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4010 -3.1667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.8136 -3.8812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.9885 -2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1155 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8300 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5445 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2590 -3.1667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.8465 -3.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8305 -2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9734 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0443 -4.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3986 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1131 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8276 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5420 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2565 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9709 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6853 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3998 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1142 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5922 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7355 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4499 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1644 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8788 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5933 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3077 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0222 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7366 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4510 -4.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1655 -4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1655 -5.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 0 0 0 0
4 1 1 0 0 0 0
3 6 1 6 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 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
13 15 1 0 0 0 0
13 16 1 0 0 0 0
3 17 1 1 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
23 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
30 31 1 0 0 0 0
31 1 1 0 0 0 0
32 18 1 0 0 0 0
33 32 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 2 0 0 0 0
41 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
48 49 1 0 0 0 0
49 6 1 0 0 0 0
49 50 2 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00587
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3/b19-17-/t39-/m1/s1
> <INCHI_KEY>
HJVQHTGUAIETCQ-VEAYGOGPSA-N
> <FORMULA>
C40H80NO7P
> <MOLECULAR_WEIGHT>
718.0395
> <EXACT_MASS>
717.567240431
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
89.96822661300988
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.58
> <JCHEM_LOGP>
8.132670318528252
> <ALOGPS_LOGS>
-7.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658
> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
217.22710000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.63e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00587
> <GENERIC_NAME>
PC(o-16:0/16:1(9Z))
$$$$