Mrv1652302102020392D
48 47 0 0 1 0 999 V2000
14.1135 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2569 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7014 -3.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8279 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9714 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1647 -4.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6859 -3.1668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.0984 -3.8813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.2734 -2.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4004 -2.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1149 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8295 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5439 -3.1668 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.1314 -3.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1155 -2.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2584 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3291 -4.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3964 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2543 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6832 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3977 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1122 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8266 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5411 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2556 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9701 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6845 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3990 -3.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5909 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3054 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0199 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7344 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4489 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1633 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8778 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5923 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3068 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0212 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7358 -4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4502 -4.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4502 -5.5524 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 2 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 32 1 0 0 0 0
32 33 1 0 0 0 0
33 1 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 2 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
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 6 1 0 0 0 0
47 48 2 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00590
> <DATABASE_NAME>
LMDB
> <SMILES>
[H][C@@](COCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15-16,18,37H,6-12,14,17,19-36H2,1-5H3/b15-13-,18-16-/t37-/m1/s1
> <INCHI_KEY>
SPPSEAUTRSATJZ-LSVLUJLYSA-N
> <FORMULA>
C38H74NO7P
> <MOLECULAR_WEIGHT>
687.9704
> <EXACT_MASS>
687.520290239
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
84.31133171572023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
6.88161133186159
> <ALOGPS_LOGS>
-7.37
> <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>
209.14170000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.20e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00590
> <GENERIC_NAME>
PC(o-16:1(9Z)/14:1(9Z))
$$$$