Mrv0541 05061308162D          

 38 42  0  0  0  0            999 V2000
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    0.8494    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6196    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -1.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    1.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013804

> <DATABASE_NAME>
foodb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

> <INCHI_KEY>
CFJQVFNNHAUXCF-UHFFFAOYSA-N

> <FORMULA>
C26H40O12

> <MOLECULAR_WEIGHT>
544.5886

> <EXACT_MASS>
544.251976744

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09469645215007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-2.687726284

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.295457921497329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71885233895583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834131337893

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
127.46659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-14-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013804

> <GENERIC_NAME>
Cinncassiol A 19-glucoside

$$$$