Mrv0541 02241212182D          

 30 32  0  0  0  0            999 V2000
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   -4.2502   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1068   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -3.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7022   -2.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6791    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9647    1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
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  4 17  1  0  0  0  0
  6 18  1  0  0  0  0
  1 30  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 19 28  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001796

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(OC1=O)C=C(C)C(C\C=C(C)/CC2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7-

> <INCHI_KEY>
JSOWYWSOJSNXRV-APXACOEDSA-N

> <FORMULA>
C21H32O9

> <MOLECULAR_WEIGHT>
428.4734

> <EXACT_MASS>
428.204632622

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.936868146541606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,6,10-trimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.672296570333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189339942390351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208860552201816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.903561835688661

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
105.64249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,6,10-trimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001796

> <GENERIC_NAME>
Cichorioside C

$$$$