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Showing metabocard for Furanodienone (HMDB0036768)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:56:33 UTC
Update Date2022-03-07 02:55:03 UTC
HMDB IDHMDB0036768
Secondary Accession Numbers
  • HMDB36768
Metabolite Identification
Common NameFuranodienone
DescriptionFuranodienone belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a small amount of articles have been published on Furanodienone.
Structure
Data?1563862923
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036768 (Furanodienone)


  Mrv0541 05061309192D          

 17 18  0  0  0  0            999 V2000
   -0.9140    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036768 (Furanodienone)

HMDB0036768
     RDKit          3D
Furanodienone
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.2943   -1.4722    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -1.3157    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.8393    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.8105    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.9522    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.8084    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.0481   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.3409   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.1609   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.0724   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    0.5288    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.3867    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    2.2730   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    3.4965   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    2.0018   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.8454   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.5125   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.6817    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.4510    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.5979   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.4041    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -2.3046   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   -2.5792    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -3.1960   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    0.3478   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.8719    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    2.0306    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    4.0091    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    4.1798   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    3.1193   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.7110   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    0.8805    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.9138   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.4832   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.0318   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 11  6  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END
Download

3D SDF for HMDB0036768 (Furanodienone)


  Mrv0541 05061309192D          

 17 18  0  0  0  0            999 V2000
   -0.9140    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746    3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036768

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+

> <INCHI_KEY>
XVOHELPNOXGRBQ-IKVLVDHLSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.3022

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.843751579011666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.5997842779999987

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.46726056778723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4051393097129625

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
71.0907

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10-trimethyl-7H,8H,11H-cyclodeca[b]furan-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036768 (Furanodienone)

HMDB0036768
     RDKit          3D
Furanodienone
 35 36  0  0  0  0  0  0  0  0999 V2000
    3.2943   -1.4722    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -1.3157    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -1.8393    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.8105    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.9522    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412   -0.8084    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -1.0481   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -2.3409   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.1609   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    1.0724   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    0.5288    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.3867    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    2.2730   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    3.4965   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    2.0018   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.8454   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.5125   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.6817    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.4510    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.5979   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -2.4041    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -2.3046   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651   -2.5792    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -3.1960   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    0.3478   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.8719    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    2.0306    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    4.0091    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    4.1798   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    3.1193   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.7110   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    0.8805    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195    0.9138   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.4832   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.0318   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
 11  6  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
M  END
Download

PDB for HMDB0036768 (Furanodienone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.706   2.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.059   6.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.633  -0.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.253   5.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.150   5.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.504   4.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.948   2.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.158   4.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.280   0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.303   3.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.907   5.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.772   0.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.351   3.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.006   2.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.602   2.343   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.331   1.531   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.043   1.838   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7   10   13                                                       
CONECT    8   11   14                                                       
CONECT    9   12   17                                                       
CONECT   10    1    5    7                                                  
CONECT   11    2    6    8                                                  
CONECT   12    3    9   15                                                  
CONECT   13    7   15   16                                                  
CONECT   14    8   15   17                                                  
CONECT   15   12   13   14                                                  
CONECT   16   13                                                            
CONECT   17    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0036768 (Furanodienone)

COMPND    HMDB0036768
HETATM    1  C1  UNL     1       3.294  -1.472   0.847  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.855  -1.316   0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.856  -1.839   1.068  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.541  -1.811   0.828  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.115  -2.952   1.127  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.441  -0.808   0.337  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.664  -1.048  -0.327  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.306  -2.341  -0.682  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.208   0.161  -0.619  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.418   1.072  -0.187  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.349   0.529   0.391  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.277   1.387   0.969  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.272   2.273  -0.099  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.538   3.497  -0.422  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.392   2.002  -0.720  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.275   0.845  -0.499  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.637  -0.513  -0.783  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.598  -0.682   1.532  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.314  -2.451   1.399  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.905  -1.598  -0.046  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.199  -2.404   1.979  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.762  -2.305  -1.702  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.165  -2.579   0.010  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.627  -3.196  -0.639  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.158   0.348  -1.134  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.492   0.872   1.515  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.798   2.031   1.751  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.841   4.009   0.537  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.002   4.180  -1.101  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.491   3.119  -0.852  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.737   2.711  -1.509  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.707   0.880   0.553  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.220   0.914  -1.120  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.665  -0.483  -1.233  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.282  -1.032  -1.581  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    5    6
CONECT    6    7   11   11
CONECT    7    8    9    9
CONECT    8   22   23   24
CONECT    9   10   25
CONECT   10   11
CONECT   11   12
CONECT   12   13   26   27
CONECT   13   14   15   15
CONECT   14   28   29   30
CONECT   15   16   31
CONECT   16   17   32   33
CONECT   17   34   35
END
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SMILES for HMDB0036768 (Furanodienone)

CC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C2
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INCHI for HMDB0036768 (Furanodienone)

InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FuranodienonHMDB
FuranodienoneMeSH
Chemical FormulaC15H18O2
Average Molecular Weight230.3022
Monoisotopic Molecular Weight230.13067982
IUPAC Name3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-4-one
Traditional Name3,6,10-trimethyl-7H,8H,11H-cyclodeca[b]furan-4-one
CAS Registry Number24268-41-5
SMILES
CC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C2
InChI Identifier
InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+
InChI KeyXVOHELPNOXGRBQ-IKVLVDHLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGermacrane sesquiterpenoids
Alternative Parents
Substituents
  • Germacrane sesquiterpenoid
  • Aryl ketone
  • Heteroaromatic compound
  • Furan
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point89.5 - 90.5 °CNot Available
Boiling Point363.00 to 364.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.66 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.654 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP3.3ALOGPS
logP3.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)16.47ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.09 m³·mol⁻¹ChemAxon
Polarizability25.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.95430932474
DeepCCS[M-H]-156.59630932474
DeepCCS[M-2H]-189.58230932474
DeepCCS[M+Na]+165.04730932474
AllCCS[M+H]+150.932859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+154.732859911
AllCCS[M+Na]+155.832859911
AllCCS[M-H]-157.732859911
AllCCS[M+Na-2H]-157.632859911
AllCCS[M+HCOO]-157.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C22295.9Standard polar33892256
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C21786.3Standard non polar33892256
FuranodienoneCC1=COC2=C1C(=O)\C=C(C)/CC\C=C(C)\C21786.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Furanodienone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-3190000000-13c1106ed197a2262e842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furanodienone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Positive-QTOFsplash10-001i-0090000000-01cc720383274b2e00a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Positive-QTOFsplash10-001i-3490000000-f835830ef6b1e29ab2cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Positive-QTOFsplash10-0gb9-9210000000-ae3911b8629d2da5ec622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Negative-QTOFsplash10-004i-0090000000-a64df2d16fe1039157e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Negative-QTOFsplash10-004i-0190000000-f2a711f0c253afff07ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Negative-QTOFsplash10-00l7-8920000000-c386763adbd7c7a9f3e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Negative-QTOFsplash10-004i-0090000000-fb2ff0c6ce4213f1f3762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Negative-QTOFsplash10-004i-0090000000-e85521d73388817ee0f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Negative-QTOFsplash10-03di-0190000000-53eb672adafb8b2046352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 10V, Positive-QTOFsplash10-001i-0090000000-548b4588a353a974dbcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 20V, Positive-QTOFsplash10-001i-0090000000-04a75430f00819ff8a9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furanodienone 40V, Positive-QTOFsplash10-072a-0930000000-92b5cb7c85d2146580462021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015710
KNApSAcK IDC00012353
Chemspider ID4476294
KEGG Compound IDC16960
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5317425
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119121
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.