Mrv1572001241616222D
49 51 0 0 0 0 999 V2000
0.7144 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7144 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 2.2687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8578 1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8578 1.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7144 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8578 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7144 3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 2.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 1.4437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 6 0 0 0
5 2 1 1 0 0 0
6 3 1 1 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
14 8 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 12 1 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 1 0 0 0 0
7 22 1 1 0 0 0
8 23 1 6 0 0 0
9 24 1 6 0 0 0
10 25 1 1 0 0 0
11 26 1 1 0 0 0
12 27 1 6 0 0 0
13 28 1 6 0 0 0
16 29 1 1 0 0 0
30 5 1 0 0 0 0
30 16 1 0 0 0 0
31 4 1 0 0 0 0
31 17 1 0 0 0 0
32 6 1 0 0 0 0
32 18 1 0 0 0 0
14 33 1 6 0 0 0
18 33 1 1 0 0 0
15 34 1 6 0 0 0
17 34 1 6 0 0 0
4 35 1 1 0 0 0
5 36 1 6 0 0 0
6 37 1 6 0 0 0
7 38 1 6 0 0 0
8 39 1 1 0 0 0
9 40 1 1 0 0 0
10 41 1 1 0 0 0
11 42 1 6 0 0 0
12 43 1 1 0 0 0
13 44 1 1 0 0 0
14 45 1 6 0 0 0
15 46 1 6 0 0 0
16 47 1 6 0 0 0
17 48 1 1 0 0 0
18 49 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0047876
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1
> <INCHI_KEY>
DBTMGCOVALSLOR-AKJQSPAISA-N
> <FORMULA>
C18H32O16
> <MOLECULAR_WEIGHT>
504.438
> <EXACT_MASS>
504.16903495
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
45.07641795912616
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.72
> <JCHEM_LOGP>
-6.474210509333335
> <ALOGPS_LOGS>
0.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.956407677931654
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21486717533891
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
100.75
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.76e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$