Mrv0541 05061310402D
35 38 0 0 0 0 999 V2000
1.4289 4.9500 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 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
-2.1434 -0.4125 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
-0.7145 1.2375 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 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
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
3 2 2 0 0 0 0
8 1 1 0 0 0 0
9 2 1 0 0 0 0
9 4 2 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 5 1 0 0 0 0
13 6 2 0 0 0 0
14 5 2 0 0 0 0
14 9 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 12 1 0 0 0 0
17 15 2 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
20 18 2 0 0 0 0
21 19 1 0 0 0 0
22 18 1 0 0 0 0
23 21 1 0 0 0 0
23 22 1 0 0 0 0
24 7 1 0 0 0 0
25 8 2 0 0 0 0
26 10 1 0 0 0 0
27 11 1 0 0 0 0
28 12 2 0 0 0 0
29 13 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 21 1 0 0 0 0
33 8 1 0 0 0 0
33 23 1 0 0 0 0
34 14 1 0 0 0 0
34 15 1 0 0 0 0
35 16 1 0 0 0 0
35 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018242
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3
> <INCHI_KEY>
LZCYTIIPENLJKB-UHFFFAOYSA-N
> <FORMULA>
C23H22O12
> <MOLECULAR_WEIGHT>
490.4136
> <EXACT_MASS>
490.111126168
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
47.51501370454541
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
> <ALOGPS_LOGP>
1.20
> <JCHEM_LOGP>
0.08692831733333334
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.489442415780424
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196316886802343
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979193255308952
> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997
> <JCHEM_REFRACTIVITY>
117.16459999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018242
> <GENERIC_NAME>
2''-Acetylisoorientin
$$$$