Mrv0541 02241223022D
49 49 0 0 1 0 999 V2000
16.4328 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 C 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 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 3.3000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3223 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 2.4750 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
17.1473 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 5.3625 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
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 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 5.7750 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
1 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
23 22 1 1 0 0 0
23 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 0 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
1 34 1 1 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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>
MMDBc0033289
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C35H67O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-15-12-10-8-6-4-2)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>
VFXCGTMCBWFMDF-MFABATAQSA-N
> <FORMULA>
C35H67O13P
> <MOLECULAR_WEIGHT>
726.8724
> <EXACT_MASS>
726.431928742
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
83.08270262939469
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
5.11
> <JCHEM_LOGP>
6.326643899999999
> <ALOGPS_LOGS>
-4.91
> <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>
9.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$