Mrv0541 05061309442D
32 35 0 0 0 0 999 V2000
0.7145 -2.8875 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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 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
0.0000 0.0000 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 0.0000 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
4.2868 0.8250 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
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 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
3.5724 -2.8875 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
2.1434 -1.2375 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
8 2 1 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
11 4 1 0 0 0 0
11 10 2 0 0 0 0
12 7 1 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
15 13 2 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 8 1 0 0 0 0
20 17 1 0 0 0 0
20 19 2 0 0 0 0
21 18 1 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 16 1 0 0 0 0
27 17 2 0 0 0 0
28 18 1 0 0 0 0
29 1 1 0 0 0 0
29 13 1 0 0 0 0
30 7 1 0 0 0 0
30 21 1 0 0 0 0
31 14 1 0 0 0 0
31 19 1 0 0 0 0
32 20 1 0 0 0 0
32 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016386
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3
> <INCHI_KEY>
YBUCFCOHYGARIM-UHFFFAOYSA-N
> <FORMULA>
C21H20O11
> <MOLECULAR_WEIGHT>
448.3769
> <EXACT_MASS>
448.100561482
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
42.65055264818188
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
-0.018606297999999688
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.55785055758213
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3703163199298585
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106
> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995
> <JCHEM_REFRACTIVITY>
107.7953
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.36e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016386
> <GENERIC_NAME>
Azaleatin 3-arabinoside
$$$$