Mrv0541 05061309222D          

 29 31  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    5.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    5.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    3.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    5.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  2  0  0  0  0
 24 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015787

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C(CC2(C)C(CCC(O)C2(C)O)C1(CC(O)C1=COC=C1)C=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
ZOWKQQIGQBVKSV-UHFFFAOYSA-N

> <FORMULA>
C22H32O7

> <MOLECULAR_WEIGHT>
408.4853

> <EXACT_MASS>
408.214803378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.870963966274374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-decahydronaphthalen-2-yl acetate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.913668752999999

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.063346636264654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.370705835774963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.188090152769273

> <JCHEM_POLAR_SURFACE_AREA>
117.20000000000002

> <JCHEM_REFRACTIVITY>
104.52729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-formyl-4-[2-(furan-3-yl)-2-hydroxyethyl]-7,8-dihydroxy-3,8,8a-trimethyl-hexahydro-1H-naphthalen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015787

> <GENERIC_NAME>
Cascarillin

$$$$