Mrv0541 05061311212D
24 25 0 0 0 0 999 V2000
-1.3080 4.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 3.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 4.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 4.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 4.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 2.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 1.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 1.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 2.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 2.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 5.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 5.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 2.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 4.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 11 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
5 16 1 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019360
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)
> <INCHI_KEY>
BWAUGERKDLCYMO-UHFFFAOYSA-N
> <FORMULA>
C12H20O12
> <MOLECULAR_WEIGHT>
356.28
> <EXACT_MASS>
356.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
31.946714292736523
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.74
> <JCHEM_LOGP>
-4.383100325666667
> <ALOGPS_LOGS>
-0.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.269598034806094
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178463939647839
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648665610966656
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997
> <JCHEM_REFRACTIVITY>
68.2041
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019360
> <GENERIC_NAME>
2-O-beta-D-Glucopyranuronosyl-D-mannose
$$$$