Mrv0541 05061312042D          

 29 32  0  0  0  0            999 V2000
    2.8642   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    4.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    4.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -1.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 20  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020519

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C3CCC(=C)C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h10-19,21-25H,1-2,4-7H2,3H3

> <INCHI_KEY>
RCMFOCNCKTYXQN-UHFFFAOYSA-N

> <FORMULA>
C21H30O8

> <MOLECULAR_WEIGHT>
410.4581

> <EXACT_MASS>
410.194067936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.666059239229575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.06804619966666767

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19990842174132

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210096228693464

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836843916775

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
100.09679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3H-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020519

> <GENERIC_NAME>
Scorzoside

$$$$