Mrv0541 02241216032D
32 35 0 0 0 0 999 V2000
1.4278 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2863 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000689
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2
> <INCHI_KEY>
RAFHNDRXYHOLSH-UHFFFAOYSA-N
> <FORMULA>
C21H22O11
> <MOLECULAR_WEIGHT>
450.3928
> <EXACT_MASS>
450.116211546
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
43.611005306638084
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
0.00
> <JCHEM_LOGP>
0.2634746353333332
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.928532156736381
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119918476885248
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574
> <JCHEM_POLAR_SURFACE_AREA>
186.37
> <JCHEM_REFRACTIVITY>
105.41509999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000689
> <GENERIC_NAME>
Eriodictyol 7-glucoside
$$$$