Mrv0541 05061308362D          

 33 36  0  0  0  0            999 V2000
    7.0093   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088   -2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    4.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    5.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    4.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    3.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 20  1  0  0  0  0
 31 10  1  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 32 19  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014343

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
CHSDMOZSQFIUGK-UHFFFAOYSA-N

> <FORMULA>
C21H32O12

> <MOLECULAR_WEIGHT>
476.4716

> <EXACT_MASS>
476.189376488

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70381103417368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.5959644760000016

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.6588200979144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.066428257349997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523453285

> <JCHEM_POLAR_SURFACE_AREA>
187.89999999999998

> <JCHEM_REFRACTIVITY>
106.17619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014343

> <GENERIC_NAME>
Kanokoside A

$$$$