Mrv0541 02241212552D          

 27 29  0  0  0  0            999 V2000
    0.6725    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3288    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.6089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6143   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709    0.2161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7893   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4709   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
 19 14  1  0  0  0  0
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 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 13 21  1  6  0  0  0
 14  7  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  2  0  0  0  0
 10 26  1  1  0  0  0
 13 26  1  1  0  0  0
 18 17  1  6  0  0  0
  8 27  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012884

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15-,16-,19+,20-/m0/s1

> <INCHI_KEY>
WGVJNQGTZSPMCY-GEYOPIBESA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.4162

> <EXACT_MASS>
378.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04580118467423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.427420834333334

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.401205240812128

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.213131671940234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3215845063113623

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
96.58940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012884

> <GENERIC_NAME>
Niveusin C

$$$$