Mrv1652305221921002D
36 35 0 0 1 0 999 V2000
-2.1947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8105 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5085 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6835 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 -3.2704 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 -3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6506 -2.5559 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -3.2704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
13 14 1 4 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
22 21 1 0 0 0 0
25 23 1 0 0 0 0
25 24 1 0 0 0 0
26 20 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 21 1 0 0 0 0
25 28 1 6 0 0 0
29 26 2 0 0 0 0
32 23 1 0 0 0 0
32 26 1 0 0 0 0
33 22 1 0 0 0 0
34 24 1 0 0 0 0
35 30 2 0 0 0 0
35 31 1 0 0 0 0
35 33 1 0 0 0 0
35 34 1 0 0 0 0
25 36 1 6 0 0 0
M CHG 2 27 1 31 -1
M END
> <DATABASE_ID>
FDB023066
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/t25-/m1/s1
> <INCHI_KEY>
YAMUFBLWGFFICM-RUZDIDTESA-N
> <FORMULA>
C26H52NO7P
> <MOLECULAR_WEIGHT>
521.6673
> <EXACT_MASS>
521.348139535
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.72526087126571
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
2.38
> <JCHEM_LOGP>
1.719958150194922
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655609236411614
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772
> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002
> <JCHEM_REFRACTIVITY>
152.59229999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(octadec-9-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023066
> <GENERIC_NAME>
LysoPC(18:1(9Z))
$$$$