Mrv0541 02241208222D
37 40 0 0 0 0 999 V2000
3.1616 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -1.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 1.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 0.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 -0.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 -0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 -2.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9762 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3055 -2.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 3.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -3.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -2.6348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 -2.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 13 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 20 1 0 0 0 0
8 10 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
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 32 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 2 0 0 0 0
M END
> <DATABASE_ID>
FDB018198
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1OS(O)(=O)=O)=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)
> <INCHI_KEY>
ICXGFKZMXFCHLZ-UHFFFAOYSA-N
> <FORMULA>
C22H22O14S
> <MOLECULAR_WEIGHT>
542.467
> <EXACT_MASS>
542.073026102
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
49.37313428853369
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
> <ALOGPS_LOGP>
0.28
> <JCHEM_LOGP>
-1.7152660315968835
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.020945314290818
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3215007476664082
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810940272950566
> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995
> <JCHEM_REFRACTIVITY>
121.51329999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.98e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018198
> <GENERIC_NAME>
4'-Methylisoscutellarein 8-(2''-sulfoglucoside)
$$$$