Mrv0541 05141213382D
13 12 0 0 1 0 999 V2000
9.3227 -9.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0372 -9.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7517 -9.6527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4662 -9.2402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1806 -9.6527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8952 -9.2402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6096 -9.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3241 -9.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4662 -8.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1806 -10.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7517 -10.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8952 -8.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6096 -10.4777 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 1 0 0 0 0
7 8 1 0 0 0 0
4 9 1 1 0 0 0
5 10 1 1 0 0 0
3 11 1 6 0 0 0
6 12 1 6 0 0 0
7 13 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000609
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1
> <INCHI_KEY>
RGHNJXZEOKUKBD-MBMOQRBOSA-N
> <FORMULA>
C6H12O7
> <MOLECULAR_WEIGHT>
196.1553
> <EXACT_MASS>
196.058302738
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
17.14397169483449
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
> <ALOGPS_LOGP>
-2.57
> <JCHEM_LOGP>
-3.4097443106666665
> <ALOGPS_LOGS>
-0.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.593710458724516
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547
> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365
> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002
> <JCHEM_REFRACTIVITY>
38.271
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-mannonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04101
> <GENERIC_NAME>
D-Mannonate
$$$$