Mrv1533007131513482D
26 27 0 0 1 0 999 V2000
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 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 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 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
1.4289 5.7750 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
2.1434 -0.4125 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
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 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
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 1 2 0 0 0 0
6 2 1 0 0 0 0
7 3 2 0 0 0 0
7 4 1 0 0 0 0
8 5 1 1 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 11 1 0 0 0 0
14 5 1 0 0 0 0
15 7 1 0 0 0 0
9 16 1 6 0 0 0
10 17 1 6 0 0 0
11 18 1 6 0 0 0
19 12 2 0 0 0 0
20 8 1 0 0 0 0
20 13 1 0 0 0 0
21 12 1 0 0 0 0
13 21 1 1 0 0 0
8 22 1 6 0 0 0
9 23 1 1 0 0 0
10 24 1 6 0 0 0
11 25 1 1 0 0 0
13 26 1 6 0 0 0
M END
> <DATABASE_ID>
FDB007320
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
> <INCHI_KEY>
XWTGDGASXRARSP-HMUNZLOLSA-N
> <FORMULA>
C13H16O8
> <MOLECULAR_WEIGHT>
300.263
> <EXACT_MASS>
300.084517475
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
27.809085485520768
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxybenzoate
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-0.7408046909999995
> <ALOGPS_LOGS>
-1.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.195784824243855
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.469047707670068
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093823879755
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
67.7263
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007320
> <GENERIC_NAME>
4-Hydroxybenzoyl glucose
$$$$