Mrv0541 05061307262D
27 29 0 0 0 0 999 V2000
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.8579 0.0000 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
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 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 -1.6500 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
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 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
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
7 3 1 0 0 0 0
8 5 2 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 4 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 7 2 0 0 0 0
16 9 2 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
18 6 1 0 0 0 0
19 11 2 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 1 1 0 0 0 0
23 9 1 0 0 0 0
24 2 1 0 0 0 0
24 16 1 0 0 0 0
25 8 1 0 0 0 0
25 11 1 0 0 0 0
26 10 1 0 0 0 0
26 17 1 0 0 0 0
27 15 1 0 0 0 0
27 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012095
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3
> <INCHI_KEY>
DHNNEMKGTXETQO-UHFFFAOYSA-N
> <FORMULA>
C17H20O10
> <MOLECULAR_WEIGHT>
384.3347
> <EXACT_MASS>
384.10564686
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
36.31291392363701
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
> <ALOGPS_LOGP>
-0.39
> <JCHEM_LOGP>
-1.1036163309999996
> <ALOGPS_LOGS>
-1.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196031555637461
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199982527972933
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574975385
> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001
> <JCHEM_REFRACTIVITY>
88.6003
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012095
> <GENERIC_NAME>
Tomenin
$$$$