Mrv0541 05061309302D          

 36 41  0  0  0  0            999 V2000
    3.2852    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    4.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    5.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    5.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    3.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  0  0  0  0
 25  7  1  0  0  0  0
 25 10  1  0  0  0  0
 25 22  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27  9  1  0  0  0  0
 28 11  1  0  0  0  0
 29 15  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 26  1  0  0  0  0
 34  5  1  0  0  0  0
 34 21  1  0  0  0  0
 35 16  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015977

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3

> <INCHI_KEY>
FNIBRRHOZLASGI-UHFFFAOYSA-N

> <FORMULA>
C26H36O10

> <MOLECULAR_WEIGHT>
508.558

> <EXACT_MASS>
508.230847372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.993571954249035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.3910405519999998

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086160681048788

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195471464979889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542798875

> <JCHEM_POLAR_SURFACE_AREA>
170.05

> <JCHEM_REFRACTIVITY>
123.18839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadeca-5(9),6-dien-10-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015977

> <GENERIC_NAME>
Mozambioside

$$$$