Mrv1533006031518582D
70 69 0 0 0 0 999 V2000
3.7125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 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
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.0013 0.0000 H 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
11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 7.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 9.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 10.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 12.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 13.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8125 15.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 15.7184 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.6375 16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5105 16.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9395 15.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 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
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 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
29 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 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
41 43 2 0 0 0 0
43 44 1 0 0 0 0
43 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
47 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 2 0 0 0 0
2 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001054
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP(O)(O)=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+
> <INCHI_KEY>
UFPHFKCTOZIAFY-RDQGWRCRSA-N
> <FORMULA>
C55H91O4P
> <MOLECULAR_WEIGHT>
847.303
> <EXACT_MASS>
846.665498408
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
108.50990664415595
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
9.81
> <JCHEM_LOGP>
17.316245739666666
> <ALOGPS_LOGS>
-6.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.811862989729707
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.785397553289238
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
276.2784
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undecaprenyl phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20208
> <GENERIC_NAME>
Undecaprenyl phosphate
$$$$