Mrv1652305142121502D
88 87 0 0 0 0 999 V2000
16.9125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 -3.5724 0.0000 C 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
12.3750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 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
13.2000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 1.4289 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
11.9625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 2.1434 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
13.6125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 1.4289 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
11.1375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 2.8579 0.0000 C 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
14.4375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 0.7145 0.0000 C 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
10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 2.8579 0.0000 C 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
14.8500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 0.7145 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
9.9000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 3.5724 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
15.6750 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 0.0000 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
9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 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
3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 5.7158 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
6.1875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 0.0000 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
2.8875 3.5724 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
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 0.0000 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.2868 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
25 17 1 0 0 0 0
26 18 1 0 0 0 0
27 19 1 0 0 0 0
28 20 1 0 0 0 0
29 21 1 0 0 0 0
30 22 1 0 0 0 0
31 23 1 0 0 0 0
32 24 1 0 0 0 0
33 25 1 0 0 0 0
34 26 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 35 1 0 0 0 0
44 36 1 0 0 0 0
45 37 1 0 0 0 0
46 38 1 0 0 0 0
47 39 1 0 0 0 0
48 40 1 0 0 0 0
49 41 1 0 0 0 0
50 42 1 0 0 0 0
51 43 1 0 0 0 0
52 44 1 0 0 0 0
59 1 1 0 0 0 0
59 2 1 0 0 0 0
59 45 1 0 0 0 0
60 3 1 0 0 0 0
60 4 1 0 0 0 0
60 46 1 0 0 0 0
61 5 1 0 0 0 0
61 6 1 0 0 0 0
61 47 1 0 0 0 0
62 7 1 0 0 0 0
62 8 1 0 0 0 0
62 48 1 0 0 0 0
63 53 1 0 0 0 0
63 54 1 0 0 0 0
64 55 1 0 0 0 0
64 57 1 0 0 0 0
65 56 1 0 0 0 0
65 58 1 0 0 0 0
66 49 1 0 0 0 0
67 50 1 0 0 0 0
68 51 1 0 0 0 0
69 52 1 0 0 0 0
70 63 1 0 0 0 0
71 66 2 0 0 0 0
72 67 2 0 0 0 0
73 68 2 0 0 0 0
74 69 2 0 0 0 0
79 55 1 0 0 0 0
79 66 1 0 0 0 0
80 56 1 0 0 0 0
80 67 1 0 0 0 0
81 53 1 0 0 0 0
82 54 1 0 0 0 0
83 57 1 0 0 0 0
84 58 1 0 0 0 0
85 64 1 0 0 0 0
85 68 1 0 0 0 0
86 65 1 0 0 0 0
86 69 1 0 0 0 0
87 75 1 0 0 0 0
87 76 2 0 0 0 0
87 81 1 0 0 0 0
87 83 1 0 0 0 0
88 77 1 0 0 0 0
88 78 2 0 0 0 0
88 82 1 0 0 0 0
88 84 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0001641
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)
> <INCHI_KEY>
MGXGXTJMLMXAOR-UHFFFAOYSA-N
> <FORMULA>
C69H134O17P2
> <MOLECULAR_WEIGHT>
1297.762
> <EXACT_MASS>
1296.909626851
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
159.07313911909526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid
> <ALOGPS_LOGP>
7.99
> <JCHEM_LOGP>
21.30464412666667
> <ALOGPS_LOGS>
-7.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.9499999999999
> <JCHEM_REFRACTIVITY>
351.48809999999975
> <JCHEM_ROTATABLE_BOND_COUNT>
70
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.22e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$