Mrv0541 02241223022D
51 51 0 0 1 0 999 V2000
14.2894 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5749 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 4.5375 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
1 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
17 20 1 0 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
21 30 1 0 0 0 0
30 31 1 0 0 0 0
1 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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>
MMDBc0033287
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C37H71O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-10-8-6-4-2)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>
PZXRZATZKVPBGN-JJBQLUTRSA-N
> <FORMULA>
C37H71O13P
> <MOLECULAR_WEIGHT>
754.9256
> <EXACT_MASS>
754.46322887
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
87.47860552512431
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.81
> <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>
192.16379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$