Mrv1533006051508002D
12 12 0 0 1 0 999 V2000
18.8717 -6.9151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1214 -7.7023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5302 -6.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0883 -6.6578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9464 -7.7023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.6333 -8.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2039 -6.9151 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
17.9218 -5.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4752 -7.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4309 -8.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9834 -6.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7068 -6.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 6 0 0 0
3 7 1 0 0 0 0
4 8 1 6 0 0 0
4 9 1 0 0 0 0
5 10 1 6 0 0 0
7 11 1 4 0 0 0
5 7 1 0 0 0 0
1 12 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0304405
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](C)O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1
> <INCHI_KEY>
AFNUZVCFKQUDBJ-ZZWDRFIYSA-N
> <FORMULA>
C6H12O5
> <MOLECULAR_WEIGHT>
164.157
> <EXACT_MASS>
164.068473486
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.494205073978522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
> <ALOGPS_LOGP>
-2.27
> <JCHEM_LOGP>
-1.885629251333333
> <ALOGPS_LOGS>
0.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.890426860522364
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30506591436722
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0556878791359425
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
34.37969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.27e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnofuranose
> <JCHEM_VEBER_RULE>
0
$$$$