Mrv0541 05061308342D
20 21 0 0 0 0 999 V2000
2.8579 3.3000 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
2.1434 2.0625 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
2.1434 3.7125 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 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
1.4289 0.0000 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
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
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 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
5 2 1 0 0 0 0
6 1 1 0 0 0 0
6 3 2 0 0 0 0
7 2 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 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 11 1 0 0 0 0
13 4 1 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 7 1 0 0 0 0
19 12 1 0 0 0 0
20 8 1 0 0 0 0
20 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014281
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2
> <INCHI_KEY>
WXTPOHDTGNYFSB-UHFFFAOYSA-N
> <FORMULA>
C12H16O8
> <MOLECULAR_WEIGHT>
288.2506
> <EXACT_MASS>
288.084517488
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
26.798821603044594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.45
> <JCHEM_LOGP>
-1.205518242333334
> <ALOGPS_LOGS>
-0.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.615106658701166
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17084211673065
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234375863
> <JCHEM_POLAR_SURFACE_AREA>
139.84
> <JCHEM_REFRACTIVITY>
64.1451
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.51e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014281
> <GENERIC_NAME>
Phlorin
$$$$