Mrv1652305052017402D
25 26 0 0 0 0 999 V2000
1.1487 -0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -2.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -4.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -4.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -4.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -2.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 -1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -0.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -3.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 -3.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -4.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 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
4 17 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 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 21 1 0 0 0 0
10 12 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 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
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019359
> <DATABASE_NAME>
foodb
> <SMILES>
OC1OC(C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)
> <INCHI_KEY>
IGSYEZFZPOZFNC-UHFFFAOYSA-N
> <FORMULA>
C12H18O13
> <MOLECULAR_WEIGHT>
370.2635
> <EXACT_MASS>
370.074740662
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
31.29270493848251
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-1.82
> <JCHEM_LOGP>
-4.062825787666667
> <ALOGPS_LOGS>
-0.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.4605700344066297
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7975348767104853
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808284975666
> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996
> <JCHEM_REFRACTIVITY>
68.0715
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019359
> <GENERIC_NAME>
4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid
$$$$