Mrv1652303102016542D
32 35 0 0 0 0 999 V2000
-1.8562 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -1.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 -0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 0.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3079 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 -0.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4245 0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
10 13 1 0 0 0 0
16 17 1 0 0 0 0
8 18 2 0 0 0 0
4 19 1 0 0 0 0
2 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 23 1 0 0 0 0
23 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
M END
> <DATABASE_ID>
FDB031401
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)
> <INCHI_KEY>
BDCRTIDKZGEVEN-UHFFFAOYSA-N
> <FORMULA>
C21H20O11
> <MOLECULAR_WEIGHT>
448.3769
> <EXACT_MASS>
448.100561482
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
42.89437828858187
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
0.8873144950000008
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.579410954579604
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.731714373899361
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778063371
> <JCHEM_POLAR_SURFACE_AREA>
183.21
> <JCHEM_REFRACTIVITY>
103.30159999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031401
> <GENERIC_NAME>
naringenin-7-O-glucuronide
$$$$