Mrv1652309112122552D
12 11 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 O 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
5 8 1 0 0 0 0
4 9 1 0 0 0 0
3 10 1 0 0 0 0
2 11 1 0 0 0 0
1 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259013
> <DATABASE_NAME>
hmdb
> <SMILES>
OCC(O)C(O)C(O)C(O)C=S
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h2-11H,1H2
> <INCHI_KEY>
ABXYOVCSAGTJAC-UHFFFAOYSA-N
> <FORMULA>
C6H12O5S
> <MOLECULAR_WEIGHT>
196.22
> <EXACT_MASS>
196.04054466
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
18.17020103093336
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanethial
> <ALOGPS_LOGP>
-1.19
> <JCHEM_LOGP>
-2.2376089776666666
> <ALOGPS_LOGS>
-1.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.418524852962648
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.5742513912382
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742190073010475
> <JCHEM_POLAR_SURFACE_AREA>
101.15
> <JCHEM_REFRACTIVITY>
45.398399999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.80e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentahydroxyhexanethial
> <JCHEM_VEBER_RULE>
0
$$$$