Mrv0541 05061310222D
23 24 0 0 0 0 999 V2000
2.8579 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
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
1.4289 2.4750 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
2.1434 2.0625 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
1.4289 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
-1.4289 2.4750 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
0.0000 2.4750 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
3.5724 -0.4125 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
2.1434 4.5375 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
-0.7145 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
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 1 1 0 0 0 0
8 2 1 0 0 0 0
8 3 1 0 0 0 0
8 6 2 0 0 0 0
9 4 1 0 0 0 0
10 6 1 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 5 1 0 0 0 0
17 7 1 0 0 0 0
18 9 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 10 1 0 0 0 0
22 15 1 0 0 0 0
23 11 1 0 0 0 0
23 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017633
> <DATABASE_NAME>
foodb
> <SMILES>
OCCCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O8/c16-5-1-2-8-3-4-9(18)10(6-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h3-4,6,11-21H,1-2,5,7H2
> <INCHI_KEY>
HGKIWLYFVQJOOO-UHFFFAOYSA-N
> <FORMULA>
C15H22O8
> <MOLECULAR_WEIGHT>
330.3304
> <EXACT_MASS>
330.13146768
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
32.91267285718872
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.13
> <JCHEM_LOGP>
-0.9360728179999995
> <ALOGPS_LOGS>
-1.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.203371545428125
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.119473026128794
> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996759794
> <JCHEM_POLAR_SURFACE_AREA>
139.84
> <JCHEM_REFRACTIVITY>
78.3361
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-5-(3-hydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017633
> <GENERIC_NAME>
3-(3,4-Dihydroxyphenyl)-1-propanol 3'-glucoside
$$$$