Mrv0541 02241220502D          

 23 26  0  0  1  0            999 V2000
   -0.9514   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4931   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8502   -0.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0273   -0.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8558    1.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018    0.6038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8680    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -0.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3539   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  6  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB005800

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1

> <INCHI_KEY>
GEVWHIDSUOMVRI-QHRGTXDDSA-N

> <FORMULA>
C15H20O8

> <MOLECULAR_WEIGHT>
328.3145

> <EXACT_MASS>
328.115817616

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.368209685560657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.057976409

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726228295196805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01498940895532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2698134866479807

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
71.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisatin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005800

> <GENERIC_NAME>
Anisatin

$$$$