Mrv1533007131513282D
18 17 0 0 1 0 999 V2000
4.6184 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 1 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 1 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
1.0461 1.4289 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
3.1895 2.6664 0.0000 O 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
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 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
2.4750 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 2 2 0 0 0 0
3 9 1 6 0 0 0
4 10 1 6 0 0 0
5 11 1 1 0 0 0
12 7 2 0 0 0 0
13 7 1 0 0 0 0
14 1 1 0 0 0 0
6 14 1 6 0 0 0
3 15 1 6 0 0 0
4 16 1 6 0 0 0
5 17 1 1 0 0 0
6 18 1 6 0 0 0
M END
> <DATABASE_ID>
FDB003760
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(OC)[C@]([H])(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1
> <INCHI_KEY>
QGGOCWIJGWDKHC-FSIIMWSLSA-N
> <FORMULA>
C7H12O7
> <MOLECULAR_WEIGHT>
208.166
> <EXACT_MASS>
208.058302726
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.955739947480517
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
> <ALOGPS_LOGP>
-2.00
> <JCHEM_LOGP>
-2.604959521333333
> <ALOGPS_LOGS>
-0.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.317480333150304
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3671704102727165
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6936650655308476
> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002
> <JCHEM_REFRACTIVITY>
41.964200000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003760
> <GENERIC_NAME>
4-O-Methylglucuronic acid
$$$$