Mrv1652310111917032D
41 44 0 0 1 0 999 V2000
5.0013 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
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 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
3.5724 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
5.7158 3.3000 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 2.0625 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
2.1434 1.2375 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
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 2 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
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 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
-0.8250 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 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
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 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
-0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 5 1 0 0 0 0
13 6 2 0 0 0 0
14 12 2 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
17 16 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
19 20 1 1 0 0 0
21 18 1 0 0 0 0
22 12 1 0 0 0 0
23 15 2 0 0 0 0
16 24 1 6 0 0 0
17 25 1 1 0 0 0
18 26 1 1 0 0 0
27 20 2 0 0 0 0
28 20 1 0 0 0 0
32 7 1 0 0 0 0
32 13 1 0 0 0 0
33 9 1 0 0 0 0
21 33 1 6 0 0 0
34 19 1 0 0 0 0
34 21 1 0 0 0 0
35 10 1 0 0 0 0
36 29 1 0 0 0 0
36 30 2 0 0 0 0
36 31 2 0 0 0 0
36 35 1 0 0 0 0
16 37 1 1 0 0 0
17 38 1 6 0 0 0
18 39 1 6 0 0 0
19 40 1 1 0 0 0
21 41 1 1 0 0 0
M END
> <DATABASE_ID>
FDB093712
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(OS(O)(=O)=O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
> <INCHI_KEY>
SQCSMLZKGFBVFL-ZFORQUDYSA-N
> <FORMULA>
C21H18O14S
> <MOLECULAR_WEIGHT>
526.42
> <EXACT_MASS>
526.041726434
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
47.72773098817781
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-1.5265383202455525
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.1859539096473317
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.609912453107853
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368
> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993
> <JCHEM_REFRACTIVITY>
113.68649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-(sulfooxy)chromen-3-yl]phenoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093712
> <GENERIC_NAME>
Genistein 4'-glucuronide-7-sulfate
$$$$