Mrv1533006081517592D
19 20 0 0 1 0 999 V2000
14.0486 -8.8976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7677 -9.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2502 -9.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0486 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4828 -8.8976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7677 -10.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3533 -9.7074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7677 -7.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4828 -8.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3493 -9.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3533 -10.5324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6419 -9.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1185 -7.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6419 -10.9448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0685 -10.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9229 -9.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9229 -10.5324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6419 -11.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2114 -10.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 6 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 1 0 0 0
7 3 1 1 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 6 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 6 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 1 0 0 0
17 19 1 6 0 0 0
8 9 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB005597
> <DATABASE_NAME>
M2MDB
> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1
> <INCHI_KEY>
LGQKSQQRKHFMLI-WSNPFVOISA-N
> <FORMULA>
C10H18O9
> <MOLECULAR_WEIGHT>
282.245
> <EXACT_MASS>
282.09508216
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
25.752318674087725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol
> <ALOGPS_LOGP>
-3.02
> <JCHEM_LOGP>
-3.442704979666666
> <ALOGPS_LOGS>
0.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.204983173397084
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266268780829055
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325
> <JCHEM_POLAR_SURFACE_AREA>
149.07
> <JCHEM_REFRACTIVITY>
56.41169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23878
> <GENERIC_NAME>
tRNA(Ala)
$$$$