Mrv0541 05061306532D
23 24 0 0 0 0 999 V2000
1.4289 0.0000 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
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
0.7145 7.0125 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
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
0.7145 6.1875 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
0.0000 5.7750 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
0.7145 4.5375 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 7.4250 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
2.8579 0.8250 0.0000 O 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
-0.7145 4.5375 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
2.1434 4.5375 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
4 2 1 0 0 0 0
5 3 2 0 0 0 0
7 1 1 0 0 0 0
8 2 2 0 0 0 0
8 3 1 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 10 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 6 1 0 0 0 0
17 7 1 0 0 0 0
18 11 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 9 1 0 0 0 0
22 15 1 0 0 0 0
23 10 1 0 0 0 0
23 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011062
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)C(O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O8/c1-7(17)11(18)8-2-4-9(5-3-8)22-15-14(21)13(20)12(19)10(6-16)23-15/h2-5,7,10-21H,6H2,1H3
> <INCHI_KEY>
IVGOVXXPQSIWEF-UHFFFAOYSA-N
> <FORMULA>
C15H22O8
> <MOLECULAR_WEIGHT>
330.3304
> <EXACT_MASS>
330.13146768
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
32.792091084147586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(1,2-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.22
> <JCHEM_LOGP>
-1.5794972836666672
> <ALOGPS_LOGS>
-1.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.027233031368095
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17630554746643
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494
> <JCHEM_POLAR_SURFACE_AREA>
139.84
> <JCHEM_REFRACTIVITY>
77.3805
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(1,2-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011062
> <GENERIC_NAME>
(±)-threo-1-(p-Hydroxyphenyl)propylene glycol 4'-glucoside
$$$$