Mrv1652306172221362D
31 34 0 0 1 0 999 V2000
-0.5256 6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 4.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 5.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9246 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 3.4279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 2.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8227 4.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6391 1.9354 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.2102 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 5.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 2.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 4.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
7 1 1 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 2 1 1 0 0 0
10 4 1 0 0 0 0
11 6 2 0 0 0 0
12 5 2 0 0 0 0
13 6 1 0 0 0 0
14 10 2 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 2 0 0 0 0
16 11 1 0 0 0 0
17 10 1 0 0 0 0
17 11 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
19 16 2 0 0 0 0
20 9 1 0 0 0 0
21 7 2 0 0 0 0
22 8 1 0 0 0 0
23 12 1 0 0 0 0
24 17 2 0 0 0 0
25 18 2 0 0 0 0
26 19 1 0 0 0 0
20 27 1 6 0 0 0
28 3 1 0 0 0 0
28 7 1 0 0 0 0
29 13 1 0 0 0 0
29 20 1 0 0 0 0
9 30 1 6 0 0 0
20 31 1 1 0 0 0
M CHG 1 22 -1
M END
> <DATABASE_ID>
MMDBc0054844
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)OC2=C(C(O)=C3C(=O)C4=C(C=C([O-])C=C4O)C(=O)C3=C2)[C@]1([H])CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1
> <INCHI_KEY>
DYJNRRXQVSJBAA-LXGOIASLSA-M
> <FORMULA>
C20H15O9
> <MOLECULAR_WEIGHT>
399.332
> <EXACT_MASS>
399.072155643
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
38.949263537684665
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S)-3-[2-(acetyloxy)ethyl]-2,4,6-trihydroxy-5,10-dioxo-2H,3H,5H,10H-anthra[2,3-b]furan-8-olate
> <JCHEM_LOGP>
2.5256409606666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.966752421401425
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.213182986419784
> <JCHEM_PKA_STRONGEST_BASIC>
-4.241333261547408
> <JCHEM_POLAR_SURFACE_AREA>
153.42
> <JCHEM_REFRACTIVITY>
108.65469999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[2-(acetyloxy)ethyl]-2,4,6-trihydroxy-5,10-dioxo-2H,3H-anthra[2,3-b]furan-8-olate
> <JCHEM_VEBER_RULE>
0
$$$$