Mrv0541 05061306132D          

 21 23  0  0  0  0            999 V2000
   -0.5881    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    3.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    3.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    3.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026734

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C2=C(C3=C(O2)C(=CC(O)=C3)C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c1-6-3-10(20-2)12(17)14-11(6)8-4-7(16)5-9(15(18)19)13(8)21-14/h3-5,16-17H,1-2H3,(H,18,19)

> <INCHI_KEY>
YRDAFVVZXCAVIU-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.2522

> <EXACT_MASS>
288.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.73392475408338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-dihydroxy-11-methoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5574494853333327

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.215095251262989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.18016194579888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.888438318849595

> <JCHEM_POLAR_SURFACE_AREA>
100.13000000000001

> <JCHEM_REFRACTIVITY>
73.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10-dihydroxy-11-methoxy-13-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Porric acid B

> <CAS>
207285-02-7

$$$$