Mrv0541 05061307322D
22 23 0 0 0 0 999 V2000
-0.7145 8.6625 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
0.0000 8.2500 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
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
0.7145 8.6625 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 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
0.0000 7.4250 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 10 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 7 2 0 0 0 0
16 8 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 6 1 0 0 0 0
20 7 1 0 0 0 0
21 9 1 0 0 0 0
21 14 1 0 0 0 0
22 10 1 0 0 0 0
22 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012309
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3
> <INCHI_KEY>
XABUTYXAHYMCDK-UHFFFAOYSA-N
> <FORMULA>
C14H18O8
> <MOLECULAR_WEIGHT>
314.2879
> <EXACT_MASS>
314.100167552
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
30.13565670737707
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-0.460827510333333
> <ALOGPS_LOGS>
-1.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.20334058383637
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.820462402278373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028148207487
> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002
> <JCHEM_REFRACTIVITY>
71.3157
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.27e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012309
> <GENERIC_NAME>
6-O-Acetylarbutin
$$$$