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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:26:39 UTC

Update Date

2021-09-26 23:07:00 UTC

HMDB ID

HMDB0253643

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isofuranodiene

Description

Isofuranodiene 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 significant number of articles have been published on Isofuranodiene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isofuranodiene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isofuranodiene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253643
     RDKit          3D
Isofuranodiene
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.4998    3.1920   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.0981   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.7291   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.6845    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3588   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.6680   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.0035    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -1.7082   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.9912   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -1.2060   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.2397   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.6420    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.9451    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.9563    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3230   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.4799    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.2738   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    4.1257   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.9924   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.2653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.2489    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    1.2378    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.6625    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    0.9619    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1486    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -2.2185   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.0499   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.3183   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.3488    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.6399   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.6523    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.3377    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.3985   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.3945    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    2.2334    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.1522    1.6453 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 10  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END


  Mrv1652309112114262D          

 16 17  0  0  0  0            999 V2000
    2.0393    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253643

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=COC2=C1CC=C(C)CCC=C(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3

> <INCHI_KEY>
VMDXHYHOJPKFEK-UHFFFAOYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.324

> <EXACT_MASS>
216.151415264

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.547535383039893

> <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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.384414485333334

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.809758524126687

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.3275

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253643
     RDKit          3D
Isofuranodiene
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.4998    3.1920   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.0981   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.7291   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.6845    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3588   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.6680   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.0035    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -1.7082   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.9912   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -1.2060   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.2397   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.6420    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.9451    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.9563    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3230   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.4799    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.2738   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    4.1257   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.9924   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.2653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.2489    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    1.2378    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.6625    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    0.9619    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1486    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -2.2185   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.0499   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.3183   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.3488    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.6399   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.6523    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.3377    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.3985   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.3945    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    2.2334    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.1522    1.6453 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 10  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.807   3.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.896   2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.352   0.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.832   0.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.857   1.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.400   3.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.920   3.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.464   4.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.983   5.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.959   3.937   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.416   2.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.488   6.071   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.198   4.151   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.089   3.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.682   1.820   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.644   0.618   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    8                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0253643
HETATM    1  C1  UNL     1      -1.500   3.192  -1.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.031   2.098  -0.131  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.223   1.729  -0.069  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.810   0.684   0.785  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.549  -0.359  -0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.915  -0.668  -0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.954   0.004   0.769  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.061  -1.708  -0.913  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.895  -1.991  -1.383  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.945  -1.206  -0.867  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.509  -1.240  -1.170  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.291  -1.642   0.028  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.835  -2.945   0.650  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.295  -0.956   0.534  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.779   0.323  -0.036  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.099   1.480   0.689  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.773   3.274  -1.890  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.535   4.126  -0.442  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.515   2.992  -1.411  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.923   2.265  -0.736  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.104   0.249   1.484  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.562   1.238   1.434  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.863  -0.663   0.827  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.293   0.962   0.335  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.619   0.149   1.825  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.994  -2.218  -1.189  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.732  -2.050  -1.931  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.863  -0.318  -1.650  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.610  -3.349   1.321  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.467  -3.640  -0.105  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.026  -2.652   1.304  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.806  -1.338   1.417  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.678   0.399  -1.138  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.891   0.395   0.137  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.873   2.233   0.961  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.656   1.152   1.645  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   21   22
CONECT    5    6   10   10
CONECT    6    7    8    8
CONECT    7   23   24   25
CONECT    8    9   26
CONECT    9   10
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   14   14
CONECT   13   29   30   31
CONECT   14   15   32
CONECT   15   16   33   34
CONECT   16   35   36
END

HMDB0253643
     RDKit          3D
Isofuranodiene
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.4998    3.1920   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.0981   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    1.7291   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.6845    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.3588   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.6680   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.0035    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -1.7082   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -1.9912   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -1.2060   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.2397   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -1.6420    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.9451    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -0.9563    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.3230   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    1.4799    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728    3.2738   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    4.1257   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.9924   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.2653   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.2489    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    1.2378    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.6625    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    0.9619    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    0.1486    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -2.2185   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.0499   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.3183   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.3488    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -3.6399   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -2.6523    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -1.3377    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.3985   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    0.3945    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    2.2334    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    1.1522    1.6453 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 10  5  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O

Average Molecular Weight

216.324

Monoisotopic Molecular Weight

216.151415264

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=COC2=C1CC=C(C)CCC=C(C)C2

InChI Identifier

InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3

InChI Key

VMDXHYHOJPKFEK-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.92	ALOGPS
logP	4.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.33 m³·mol⁻¹	ChemAxon
Polarizability	25.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.178	30932474
DeepCCS	[M-H]-	152.82	30932474
DeepCCS	[M-2H]-	186.988	30932474
DeepCCS	[M+Na]+	161.88	30932474
AllCCS	[M+H]+	147.7	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	155.3	32859911
AllCCS	[M+HCOO]-	155.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isofuranodiene	CC1=COC2=C1CC=C(C)CCC=C(C)C2	1960.7	Standard polar	33892256
Isofuranodiene	CC1=COC2=C1CC=C(C)CCC=C(C)C2	1632.7	Standard non polar	33892256
Isofuranodiene	CC1=COC2=C1CC=C(C)CCC=C(C)C2	1595.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isofuranodiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-2390000000-9bc4e85bd758764c5701	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isofuranodiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 10V, Positive-QTOF	splash10-014i-0090000000-608bad19bd575500e2e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 20V, Positive-QTOF	splash10-014i-0090000000-608bad19bd575500e2e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 40V, Positive-QTOF	splash10-0a4i-0900000000-fc64fcd50a933ea1ccb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 10V, Negative-QTOF	splash10-014i-0090000000-93c59166c81b3b7c46b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 20V, Negative-QTOF	splash10-014i-0090000000-93c59166c81b3b7c46b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isofuranodiene 40V, Negative-QTOF	splash10-0592-0910000000-69e252576966501f4401	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00039443

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171597

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isofuranodiene (HMDB0253643)

MOL for HMDB0253643 (Isofuranodiene)

3D MOL for HMDB0253643 (Isofuranodiene)

3D SDF for HMDB0253643 (Isofuranodiene)

3D-SDF for HMDB0253643 (Isofuranodiene)

PDB for HMDB0253643 (Isofuranodiene)

3D PDB for HMDB0253643 (Isofuranodiene)

SMILES for HMDB0253643 (Isofuranodiene)

INCHI for HMDB0253643 (Isofuranodiene)

Structure for HMDB0253643 (Isofuranodiene)

3D Structure for HMDB0253643 (Isofuranodiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra