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Showing metabocard for Isogermafurene (HMDB0038147)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:25:51 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038147
Secondary Accession Numbers
  • HMDB38147
Metabolite Identification
Common NameIsogermafurene
DescriptionIsogermafurene belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Isogermafurene.
Structure
Data?1563863147
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038147 (Isogermafurene)


  Mrv0541 05061310152D          

 16 17  0  0  0  0            999 V2000
    4.6951   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038147 (Isogermafurene)

HMDB0038147
     RDKit          3D
Isogermafurene
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1620   -1.7210   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.6122   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -0.6011    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -0.8284    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -1.7567   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -1.5790   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.4658   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.9286   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.6428   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.3785    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.4170   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.7726    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    0.6602   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.8715   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    2.6348   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    2.2604    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -2.6269    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.8018   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.2476   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.2951    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.9221    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.6778    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.8792   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.7240   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.3956   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.9275    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1653   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -0.1529    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.7233   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.8987    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.4821   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    2.3276   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    3.5370   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    1.8831    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    1.8912    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    3.3666    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 13  3  1  0
 11  6  2  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END
Download

3D SDF for HMDB0038147 (Isogermafurene)


  Mrv0541 05061310152D          

 16 17  0  0  0  0            999 V2000
    4.6951   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038147

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC2=C(CC1(C)C=C)OC=C2C

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

> <INCHI_KEY>
HICAMHOOTMOHPA-UHFFFAOYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.3187

> <EXACT_MASS>
216.151415262

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.613393239752128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.241868537

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5127581292144257

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
68.27080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-4H-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038147 (Isogermafurene)

HMDB0038147
     RDKit          3D
Isogermafurene
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1620   -1.7210   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433   -0.6122   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -0.6011    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -0.8284    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -1.7567   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -1.5790   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.4658   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.9286   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.6428   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.3785    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.4170   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.7726    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    0.6602   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.8715   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927    2.6348   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    2.2604    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715   -2.6269    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808   -1.8018   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.2476   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -0.2951    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -1.9221    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.6778    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.8792   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -2.7240   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -2.3956   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    0.9275    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1653   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -0.1529    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.7233   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    0.8987    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.4821   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    2.3276   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    3.5370   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    1.8831    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    1.8912    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    3.3666    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 13  3  1  0
 11  6  2  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END
Download

PDB for HMDB0038147 (Isogermafurene)

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       8.764  -2.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.784  -3.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.774  -1.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   15                                                            
CONECT    6    1   15                                                       
CONECT    7   12   13                                                       
CONECT    8   14   15                                                       
CONECT    9   11   16                                                       
CONECT   10    2    3   13                                                  
CONECT   11    4    9   12                                                  
CONECT   12    7   11   14                                                  
CONECT   13    7   10   15                                                  
CONECT   14    8   12   16                                                  
CONECT   15    5    6    8   13                                             
CONECT   16    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0038147 (Isogermafurene)

COMPND    HMDB0038147
HETATM    1  C1  UNL     1      -3.162  -1.721  -0.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.443  -0.612  -0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.063  -0.601   0.004  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.135  -0.828   1.470  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.330  -1.757  -0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.150  -1.579  -0.534  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.109  -2.466  -0.822  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.282  -1.929  -0.608  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.124  -0.643  -0.162  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.112   0.378   0.217  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.742  -0.417  -0.115  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.962   0.773   0.285  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.367   0.660  -0.429  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.178   1.871  -0.270  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.493   2.635  -1.291  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.663   2.260   1.067  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.771  -2.627   0.033  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.181  -1.802  -0.810  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.890   0.248  -1.012  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.983  -0.295   1.943  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.391  -1.922   1.606  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.223  -0.678   2.042  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.572  -1.879  -1.707  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.551  -2.724  -0.094  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.247  -2.396  -0.750  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.818   0.927   1.151  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.260   1.165  -0.552  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.059  -0.153   0.468  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.434   1.723  -0.069  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.867   0.899   1.378  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.089   0.482  -1.513  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.120   2.328  -2.283  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.093   3.537  -1.197  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.712   1.883   1.184  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.009   1.891   1.884  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.748   3.367   1.088  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    5   13
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7   11   11
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   10   26   27   28
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   15   32   33
CONECT   16   34   35   36
END
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SMILES for HMDB0038147 (Isogermafurene)

CC(=C)C1CC2=C(CC1(C)C=C)OC=C2C
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INCHI for HMDB0038147 (Isogermafurene)

InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CurzereneHMDB
IsofuranogermacreneHMDB
IsogermafurenHMDB
NeocurzereneHMDB
Chemical FormulaC15H20O
Average Molecular Weight216.3187
Monoisotopic Molecular Weight216.151415262
IUPAC Name6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran
Traditional Name6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-5,7-dihydro-4H-1-benzofuran
CAS Registry Number17910-09-7
SMILES
CC(=C)C1CC2=C(CC1(C)C=C)OC=C2C
InChI Identifier
InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3
InChI KeyHICAMHOOTMOHPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Menthofuran monoterpenoid
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Benzofuran
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point282.79 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.982 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.35ALOGPS
logP4.24ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.27 m³·mol⁻¹ChemAxon
Polarizability25.61 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
DarkChem[M+H]+148.69831661259
DarkChem[M-H]-148.16631661259
DeepCCS[M+H]+150.64230932474
DeepCCS[M-H]-148.28430932474
DeepCCS[M-2H]-182.09830932474
DeepCCS[M+Na]+156.87130932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-155.632859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-155.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsogermafureneCC(=C)C1CC2=C(CC1(C)C=C)OC=C2C1924.6Standard polar33892256
IsogermafureneCC(=C)C1CC2=C(CC1(C)C=C)OC=C2C1523.9Standard non polar33892256
IsogermafureneCC(=C)C1CC2=C(CC1(C)C=C)OC=C2C1508.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isogermafurene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w4l-7930000000-876c78ed37e0b56ed6ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isogermafurene 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 - Isogermafurene 10V, Positive-QTOFsplash10-014i-0290000000-6dc4d823c513098c1aea2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 20V, Positive-QTOFsplash10-0gb9-7930000000-b330c0088dbf855caf662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 40V, Positive-QTOFsplash10-0uxr-9200000000-0a80a989cb205805708f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 10V, Negative-QTOFsplash10-014i-0090000000-32e45468f9bd723289af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 20V, Negative-QTOFsplash10-014i-0190000000-d1e4a6eed174cfbd0bf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 40V, Negative-QTOFsplash10-05nk-0900000000-059af7b17c78f271e2fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 10V, Positive-QTOFsplash10-016r-0940000000-84cf3a9415f52363cbd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 20V, Positive-QTOFsplash10-052b-7920000000-685f9dd7937c879c49fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 40V, Positive-QTOFsplash10-00kr-9510000000-b034ed8346207fdbd78d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 10V, Negative-QTOFsplash10-014i-0090000000-93c59166c81b3b7c46b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 20V, Negative-QTOFsplash10-014r-0690000000-38d5eb74939c6a611dcb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isogermafurene 40V, Negative-QTOFsplash10-0592-0900000000-a9d7e2fd39c1cfd8393b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017375
KNApSAcK IDC00012040
Chemspider ID497988
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound572766
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1636131
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.