Mrv0541 02241221532D          

 29 32  0  0  0  0            999 V2000
    2.0552    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    4.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.7189    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9461    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB015222

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H,1-2H3,(H3-,21,22,23,24,25)/p+1

> <INCHI_KEY>
CQLVAJSRKLMGSC-UHFFFAOYSA-O

> <FORMULA>
C20H15O9

> <MOLECULAR_WEIGHT>
399.3277

> <EXACT_MASS>
399.071607078

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1794701346504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.049899999999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.047649537590967

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.18841651235699

> <JCHEM_PKA_STRONGEST_BASIC>
4.904098568430462

> <JCHEM_POLAR_SURFACE_AREA>
138.82

> <JCHEM_REFRACTIVITY>
110.24889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015222

> <GENERIC_NAME>
Acetylvitisin A

$$$$