Mrv1652306172221582D
15 14 0 0 1 0 999 V2000
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6039 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.8250 0.0000 O 0 5 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
2.2539 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 2 2 0 0 0 0
3 8 1 6 0 0 0
4 9 1 6 0 0 0
10 5 2 0 0 0 0
11 5 1 0 0 0 0
6 12 1 6 0 0 0
3 13 1 6 0 0 0
4 14 1 6 0 0 0
6 15 1 6 0 0 0
M CHG 1 11 -1
M END
> <DATABASE_ID>
MMDBc0055557
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CC([O-])=O)[C@]([H])(O)[C@@]([H])(O)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1
> <INCHI_KEY>
HPITTXOWHLWIEK-IWGUZYHVSA-M
> <FORMULA>
C6H9O6
> <MOLECULAR_WEIGHT>
177.133
> <EXACT_MASS>
177.04046159
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
14.846904462252589
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5-trihydroxy-6-oxohexanoate
> <JCHEM_LOGP>
-2.5329275643333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.397048884621881
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8220991782056357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3039209223332655
> <JCHEM_POLAR_SURFACE_AREA>
117.89000000000001
> <JCHEM_REFRACTIVITY>
46.7119
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-deoxy-D-glucuronate
> <JCHEM_VEBER_RULE>
0
$$$$