Mrv0541 05061309382D
24 25 0 0 0 0 999 V2000
0.0000 0.0000 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
0.7145 -0.4125 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 0.8250 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
-1.4521 -2.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -2.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -1.8980 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
0.4125 -3.7445 0.0000 C 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
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 -3.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 -1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -1.3460 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
0.8974 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
12 3 1 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 11 2 0 0 0 0
20 11 1 0 0 0 0
21 12 2 0 0 0 0
22 13 2 0 0 0 0
23 10 1 0 0 0 0
23 12 1 0 0 0 0
24 9 1 0 0 0 0
24 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016206
> <DATABASE_NAME>
foodb
> <SMILES>
OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)
> <INCHI_KEY>
AKRXKEBXBSHTKE-UHFFFAOYSA-N
> <FORMULA>
C13H12O11
> <MOLECULAR_WEIGHT>
344.2278
> <EXACT_MASS>
344.037961226
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
29.461072797399197
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid
> <ALOGPS_LOGP>
0.52
> <JCHEM_LOGP>
-0.8403947643333335
> <ALOGPS_LOGS>
-1.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.102713531978702
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.523039385535287
> <JCHEM_PKA_STRONGEST_BASIC>
-4.26960387406693
> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999995
> <JCHEM_REFRACTIVITY>
70.4109
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hydroxy[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016206
> <GENERIC_NAME>
3-Galloyl-1,4-galactarolactone
$$$$