Mrv0541 02241214492D
27 24 0 0 0 0 999 V2000
1.9557 -1.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -3.1057 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.2630 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -1.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -0.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -0.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 -1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -3.2601 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0
2.2630 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.0385 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.9557 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 2.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 3.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 2.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 2.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 2.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 0.7284 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 12 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
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
M CHG 3 3 -1 14 2 17 -1
M END
> <DATABASE_ID>
HMDB0303732
> <DATABASE_NAME>
hmdb
> <SMILES>
[Cu++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
> <INCHI_KEY>
OCUCCJIRFHNWBP-UHFFFAOYSA-L
> <FORMULA>
C12H22CuO14
> <MOLECULAR_WEIGHT>
453.841
> <EXACT_MASS>
453.030556491
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
16.75459216185539
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
> <ALOGPS_LOGP>
-1.97
> <JCHEM_LOGP>
-3.4097443106666665
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.593710458724512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547
> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365
> <JCHEM_POLAR_SURFACE_AREA>
141.28
> <JCHEM_REFRACTIVITY>
49.10809999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.79e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
> <JCHEM_VEBER_RULE>
0
$$$$