Mrv0541 02241221262D          

 20 24  0  0  1  0            999 V2000
   -0.6115   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7874   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -0.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7027    0.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9126    0.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2343    0.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4220    0.8519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5268    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    1.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6755    1.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2793    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    0.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -1.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  6  0  0  0
  6 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  6  0  0  0
 18 19  2  0  0  0  0
  2 20  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB005870

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@]12O[C@@H]1[C@@H]1O[C@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1

> <INCHI_KEY>
KXLUWEYBZBGJRZ-POEOZHCLSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.95490160894991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.0¹,¹⁴.0⁵,⁹.0¹¹,¹³]pentadecan-7-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7688833529999998

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.767612281302565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3378463881582574

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
66.24390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005870

> <GENERIC_NAME>
Artecanin

$$$$