Mrv0541 05061309142D
25 26 0 0 0 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 1 2 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
8 7 1 0 0 0 0
9 5 2 0 0 0 0
10 7 2 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 3 1 0 0 0 0
13 11 1 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
16 6 2 0 0 0 0
17 6 1 0 0 0 0
18 9 1 0 0 0 0
19 10 1 0 0 0 0
20 12 2 0 0 0 0
21 12 1 0 0 0 0
22 13 2 0 0 0 0
23 13 1 0 0 0 0
24 14 2 0 0 0 0
25 11 1 0 0 0 0
25 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015533
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)
> <INCHI_KEY>
COZMWVAACFYLBI-UHFFFAOYSA-N
> <FORMULA>
C14H12O11
> <MOLECULAR_WEIGHT>
356.2385
> <EXACT_MASS>
356.037961226
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
29.961123034952127
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioic acid
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
-0.247532178
> <ALOGPS_LOGS>
-1.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.2313606066385314
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.493027697600056
> <JCHEM_PKA_STRONGEST_BASIC>
-6.051153350838686
> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996
> <JCHEM_REFRACTIVITY>
74.7444
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.32e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
chebulic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015533
> <GENERIC_NAME>
(+)-Chebulic acid
$$$$