Mrv0541 05061312272D
24 26 0 0 0 0 999 V2000
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
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 5.7750 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 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
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 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 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
-0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 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 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 7 2 0 0 0 0
9 5 1 0 0 0 0
10 3 2 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
12 9 2 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 6 1 0 0 0 0
18 8 1 0 0 0 0
19 9 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 10 1 0 0 0 0
23 16 1 0 0 0 0
24 11 1 0 0 0 0
24 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021089
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=CC3=C(O)C=CC(O)=C23)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-3-1-2-7-8(18)4-5-9(19)12(7)10/h1-5,11,13-22H,6H2
> <INCHI_KEY>
PUKLOSMRXIAWPE-UHFFFAOYSA-N
> <FORMULA>
C16H18O8
> <MOLECULAR_WEIGHT>
338.3093
> <EXACT_MASS>
338.100167552
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
32.44781793017558
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(5,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-0.2160414856666668
> <ALOGPS_LOGS>
-1.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.899621421048428
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.011982088515841
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462286505
> <JCHEM_POLAR_SURFACE_AREA>
139.84
> <JCHEM_REFRACTIVITY>
80.59530000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(5,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021089
> <GENERIC_NAME>
Hydrojuglone glucoside
$$$$