Mrv1652308242218552D
13 13 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 2 0 0 0 0
4 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
2 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341102
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC(OS(O)(=O)=O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6S/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
> <INCHI_KEY>
ZHCYTZSSXHYZLL-UHFFFAOYSA-N
> <FORMULA>
C6H6O6S
> <MOLECULAR_WEIGHT>
206.17
> <EXACT_MASS>
205.988509087
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
16.76538987443984
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,5-dihydroxyphenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
-0.75
> <JCHEM_LOGP>
0.5872365046666665
> <ALOGPS_LOGS>
-1.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.741695626256782
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.622232293519615
> <JCHEM_PKA_STRONGEST_BASIC>
-5.734960918437769
> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999
> <JCHEM_REFRACTIVITY>
41.99250000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxyphenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$