Mrv0541 02241215192D
13 12 0 0 0 0 999 V2000
0.7424 -1.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -1.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 -0.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8254 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 -0.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 0.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 1.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 6 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 9 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 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303760
> <DATABASE_NAME>
hmdb
> <SMILES>
OCC(O)C(O)C(O)(CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)
> <INCHI_KEY>
XONDRGRALZTVKD-UHFFFAOYSA-N
> <FORMULA>
C6H12O7
> <MOLECULAR_WEIGHT>
196.1553
> <EXACT_MASS>
196.058302738
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
17.054962098445248
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
> <ALOGPS_LOGP>
-2.44
> <JCHEM_LOGP>
-3.3935534493333335
> <ALOGPS_LOGS>
0.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.082634557256219
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304239008548323
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9748649602552684
> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002
> <JCHEM_REFRACTIVITY>
38.5655
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.57e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$