Mrv1652303102017002D
29 32 0 0 0 0 999 V2000
-1.4289 -1.6500 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 -1.6500 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 -0.4125 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
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 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
0.7145 2.0625 0.0000 O 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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
1.4289 -1.6500 0.0000 C 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
2.8579 -1.6500 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 -1.6500 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
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -1.7605 0.0000 O 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
3.5724 -3.7125 0.0000 O 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 2 1 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
5 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
4 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
17 29 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB083674
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25)
> <INCHI_KEY>
XIMSGUZKKJGEFK-UHFFFAOYSA-N
> <FORMULA>
C18H12O10S
> <MOLECULAR_WEIGHT>
420.34
> <EXACT_MASS>
420.01511776
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
38.760536565851005
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenyl)oxidanesulfonic acid
> <ALOGPS_LOGP>
0.84
> <JCHEM_LOGP>
1.6247184726666664
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.129199061262163
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4042226702783163
> <JCHEM_PKA_STRONGEST_BASIC>
-4.148498437690454
> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002
> <JCHEM_REFRACTIVITY>
104.05459999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.94e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenyl)oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB083674
> <GENERIC_NAME>
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-λ⁶-sulfanylium
$$$$