Mrv0541 02241216002D
27 29 0 0 0 0 999 V2000
2.1437 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
8 21 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000694
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3
> <INCHI_KEY>
IKUQEFGEUOOPGY-UHFFFAOYSA-N
> <FORMULA>
C17H20O10
> <MOLECULAR_WEIGHT>
384.3347
> <EXACT_MASS>
384.10564686
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
36.355003778088786
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
> <ALOGPS_LOGP>
-0.37
> <JCHEM_LOGP>
-1.1036163309999996
> <ALOGPS_LOGS>
-1.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.1959949620177
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199885200112035
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366246238
> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001
> <JCHEM_REFRACTIVITY>
88.60029999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.98e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000694
> <GENERIC_NAME>
Eleutheroside B1
$$$$