Mrv1652308242218422D
14 14 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 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
2.1434 1.2375 0.0000 O 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
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
-0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 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 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 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
10 12 2 0 0 0 0
10 13 2 0 0 0 0
8 14 2 0 0 0 0
3 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341064
> <DATABASE_NAME>
hmdb
> <SMILES>
OCC1=C(O)C=CC(OS(O)(=O)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6S/c8-4-5-3-6(1-2-7(5)9)13-14(10,11)12/h1-3,8-9H,4H2,(H,10,11,12)
> <INCHI_KEY>
KGHMQXVGDVHUHO-UHFFFAOYSA-N
> <FORMULA>
C7H8O6S
> <MOLECULAR_WEIGHT>
220.2
> <EXACT_MASS>
220.004159152
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
18.90260948517688
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[4-hydroxy-3-(hydroxymethyl)phenyl]oxidanesulfonic acid
> <ALOGPS_LOGP>
-1.41
> <JCHEM_LOGP>
-1.9635946783973757
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.882237316577806
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3965085959317536
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0191122368896988
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
46.8275
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.65e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4-hydroxy-3-(hydroxymethyl)phenyl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$