Mrv0541 05301214482D
41 40 0 0 0 0 999 V2000
-10.5039 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6447 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7895 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9302 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2157 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5012 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6461 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7868 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9316 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0723 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2171 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3578 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7882 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -5.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2158 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2158 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 -7.7783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4671 -7.7783 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6421 -8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6421 -7.7783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -6.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 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 1 0 0 0 0
20 18 1 0 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
29 27 1 0 0 0 0
29 28 1 0 0 0 0
30 25 1 0 0 0 0
31 26 1 0 0 0 0
32 30 2 0 0 0 0
33 31 2 0 0 0 0
37 27 1 0 0 0 0
37 30 1 0 0 0 0
38 28 1 0 0 0 0
29 39 1 6 0 0 0
39 31 1 0 0 0 0
40 34 1 0 0 0 0
40 35 1 0 0 0 0
40 36 2 0 0 0 0
40 38 1 0 0 0 0
29 41 1 6 0 0 0
M CHG 2 34 -1 35 -1
M END
> <DATABASE_ID>
MMDBc0030158
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1
> <INCHI_KEY>
OZSITQMWYBNPMW-GDLZYMKVSA-L
> <FORMULA>
C31H59O8P
> <MOLECULAR_WEIGHT>
590.7691
> <EXACT_MASS>
590.394755376
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
70.43433271885995
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
> <ALOGPS_LOGP>
7.84
> <JCHEM_LOGP>
10.101253090666667
> <ALOGPS_LOGS>
-6.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000002
> <JCHEM_REFRACTIVITY>
157.92440000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(phosphonatooxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$