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Showing metabocard for Rhubafuran (HMDB0036021)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:15 UTC
Update Date2022-03-07 02:54:44 UTC
HMDB IDHMDB0036021
Secondary Accession Numbers
  • HMDB36021
Metabolite Identification
Common NameRhubafuran
DescriptionRhubafuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Rhubafuran is a grapefruit, green, and rhubarb tasting compound. Based on a literature review very few articles have been published on Rhubafuran.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036021 (Rhubafuran)

  Mrv0541 05061308512D          

 13 14  0  0  0  0            999 V2000
    1.9324   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036021 (Rhubafuran)

HMDB0036021
     RDKit          3D
Rhubafuran
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.6552   -0.1446   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.3202    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.2666   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4876    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    1.9236   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.0768    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.7283    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.2432    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -1.0928    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9489    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.4289    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.3973    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.7221    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.9366   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.6884   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -0.5842   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.2532    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.2666   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.3034   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    2.2936   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    2.5609    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    2.0488   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.8078    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.8993    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.5285    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -3.0296    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.0801    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.6911    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.0478    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
M  END
Download

3D SDF for HMDB0036021 (Rhubafuran)

  Mrv0541 05061308512D          

 13 14  0  0  0  0            999 V2000
    1.9324   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036021

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(C)(CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
GPMLJOOQCIHFET-UHFFFAOYSA-N

> <FORMULA>
C12H16O

> <MOLECULAR_WEIGHT>
176.2548

> <EXACT_MASS>
176.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.733900708929205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-4-phenyloxolane

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.8236995753333334

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148919240147379

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
53.937000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-4-phenyloxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036021 (Rhubafuran)

HMDB0036021
     RDKit          3D
Rhubafuran
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.6552   -0.1446   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.3202    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.2666   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.4876    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    1.9236   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.0768    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    0.7283    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.2432    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -1.0928    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -1.9489    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.4289    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    0.3973    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.7221    0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.9366   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.6884   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -0.5842   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.2532    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.2666   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.3034   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    2.2936   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    2.5609    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    2.0488   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    1.8078    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.8993    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -1.5285    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -3.0296    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.0801    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.6911    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.0478    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13  2  1  0
 11  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
M  END
Download

PDB for HMDB0036021 (Rhubafuran)

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       3.607  -0.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.313   4.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.191   6.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.715   5.316   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.697   7.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.746   4.172   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.728   5.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.036   2.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.528   2.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.512   0.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.252   4.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.282   3.348   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.052   0.978   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8   10   12                                                       
CONECT    9   12   13                                                       
CONECT   10    1    8   13                                                  
CONECT   11    6    7   12                                                  
CONECT   12    2    8    9   11                                             
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0036021 (Rhubafuran)

COMPND    HMDB0036021
HETATM    1  C1  UNL     1      -3.655  -0.145  -0.755  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.399  -0.320   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.134  -0.267  -0.817  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.194   0.488   0.078  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.149   1.924  -0.339  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.149  -0.077   0.209  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.267   0.728   0.171  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.553   0.243   0.311  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.761  -1.093   0.497  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.665  -1.949   0.540  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.396  -1.429   0.397  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.956   0.397   1.416  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.237   0.722   0.976  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.932   0.937  -0.849  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.463  -0.688  -0.184  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.640  -0.584  -1.754  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.405  -1.253   0.665  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.793  -1.267  -1.116  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.420   0.303  -1.734  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.215   2.294  -0.337  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.343   2.561   0.436  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.299   2.049  -1.350  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.181   1.808   0.025  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.429   0.899   0.276  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.748  -1.529   0.611  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.808  -3.030   0.688  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.515  -2.080   0.426  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.994  -0.691   1.692  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.529   1.048   2.168  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13   17
CONECT    3    4   18   19
CONECT    4    5    6   12
CONECT    5   20   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   27
CONECT   12   13   28   29
END
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SMILES for HMDB0036021 (Rhubafuran)

CC1CC(C)(CO1)C1=CC=CC=C1
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INCHI for HMDB0036021 (Rhubafuran)

InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dimethyl-4-phenyltetrahydrofuranHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4R)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4S)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-cis-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-trans-furanHMDB
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name2,4-dimethyl-4-phenyloxolane
Traditional Name2,4-dimethyl-4-phenyloxolane
CAS Registry Number82461-14-1
SMILES
CC1CC(C)(CO1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyGPMLJOOQCIHFET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point248.00 to 249.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility65.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.773 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB014839
KNApSAcK IDNot Available
Chemspider ID101722
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound113514
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .