Mrv0541 02241223022D
49 49 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
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
M END
> <DATABASE_ID>
MMDBc0033285
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=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/C35H67O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h27,30-35,38-42H,3-26H2,1-2H3,(H,43,44)/t27-,30?,31-,32?,33?,34?,35-/m1/s1
> <INCHI_KEY>
SMDPNBCCUXNOFT-MFABATAQSA-N
> <FORMULA>
C35H67O13P
> <MOLECULAR_WEIGHT>
726.8724
> <EXACT_MASS>
726.431928742
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
83.08932198599231
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.13
> <JCHEM_LOGP>
6.326643899999999
> <ALOGPS_LOGS>
-4.92
> <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>
182.96179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-(hexadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$