Mrv0541 02241223022D
51 51 0 0 1 0 999 V2000
18.5762 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8618 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4657 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4328 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 7.0125 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 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 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
1 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
21 23 2 0 0 0 0
21 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
25 34 1 0 0 0 0
34 35 1 0 0 0 0
1 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 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
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 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033294
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32?,33-,34?,35?,36?,37-/m1/s1
> <INCHI_KEY>
LYBDVVBIMGTZMB-JJBQLUTRSA-N
> <FORMULA>
C37H71O13P
> <MOLECULAR_WEIGHT>
754.9256
> <EXACT_MASS>
754.46322887
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
87.37397592054597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(tetradecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.78
> <JCHEM_LOGP>
7.215781230000002
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531715522
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
209.51
> <JCHEM_REFRACTIVITY>
192.1638
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(tetradecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$