Mrv0541 02241211292D          

 25 26  0  0  0  0            999 V2000
   -2.5001    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7857    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015623

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+

> <INCHI_KEY>
FKDIIXZIKCNXAT-QLDBJWRKSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.758213303760144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.016658720000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.27613073846048

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.174302536685045

> <JCHEM_PKA_STRONGEST_BASIC>
-5.797414041467973

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
96.04009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl-3-methylidene-2,9-dioxo-3aH,4H,5H,8H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015623

> <GENERIC_NAME>
3-Dehydronobilin

$$$$