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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:15 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036021

Secondary Accession Numbers

HMDB36021

Metabolite Identification

Common Name

Rhubafuran

Description

Rhubafuran 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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Dimethyl-4-phenyltetrahydrofuran	HMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4R)-rel-furan	HMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4S)-rel-furan	HMDB
tetrahydro-2,4-Dimethyl-4-phenyl-cis-furan	HMDB
tetrahydro-2,4-Dimethyl-4-phenyl-furan	HMDB
tetrahydro-2,4-Dimethyl-4-phenyl-trans-furan	HMDB

Chemical Formula

C₁₂H₁₆O

Average Molecular Weight

176.2548

Monoisotopic Molecular Weight

176.120115134

IUPAC Name

2,4-dimethyl-4-phenyloxolane

Traditional Name

2,4-dimethyl-4-phenyloxolane

CAS Registry Number

82461-14-1

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 Key

GPMLJOOQCIHFET-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036021)
Cell membrane (HMDB: HMDB0036021)

Source

Exogenous

Exogenous (HMDB: HMDB0036021)

Food

Food (HMDB: HMDB0036021)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036021)

Biological role

Nutrient (HMDB: HMDB0036021)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	248.00 to 249.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	65.97 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.773 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.94 m³·mol⁻¹	ChemAxon
Polarizability	20.73 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
DarkChem	[M+H]+	141.708	31661259
DarkChem	[M-H]-	139.594	31661259
DeepCCS	[M+H]+	141.797	30932474
DeepCCS	[M-H]-	139.202	30932474
DeepCCS	[M-2H]-	174.992	30932474
DeepCCS	[M+Na]+	150.531	30932474
AllCCS	[M+H]+	137.4	32859911
AllCCS	[M+H-H2O]+	132.8	32859911
AllCCS	[M+NH4]+	141.6	32859911
AllCCS	[M+Na]+	142.8	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.41 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2223 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2438.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	558.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	334.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	693.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	762.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1382.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1357.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	467.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhubafuran	CC1CC(C)(CO1)C1=CC=CC=C1	1862.7	Standard polar	33892256
Rhubafuran	CC1CC(C)(CO1)C1=CC=CC=C1	1289.0	Standard non polar	33892256
Rhubafuran	CC1CC(C)(CO1)C1=CC=CC=C1	1332.8	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 - Rhubafuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-3900000000-0ec7fba714302f4b7d32	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhubafuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhubafuran 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 - Rhubafuran 10V, Positive-QTOF	splash10-004i-0900000000-00e226a44d33703b223f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 20V, Positive-QTOF	splash10-004i-1900000000-7c17d53a2b35f14c4cf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 40V, Positive-QTOF	splash10-0ufr-5900000000-23f44fa393276ff62b13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 10V, Negative-QTOF	splash10-004i-0900000000-d5ea5f05ac64b7015289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 20V, Negative-QTOF	splash10-004i-1900000000-cb98433a831a5ab42a81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 40V, Negative-QTOF	splash10-004i-6900000000-8ec1f18e6c954fcb5a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 10V, Negative-QTOF	splash10-004i-6900000000-03ddd5c55cde9da5b35f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 20V, Negative-QTOF	splash10-056r-3900000000-87f8cec07c1b773b957e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 40V, Negative-QTOF	splash10-004i-9200000000-eb448e1cb3a03ad46eb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 10V, Positive-QTOF	splash10-00or-0900000000-facdb00197977b2acd7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 20V, Positive-QTOF	splash10-016r-8900000000-819882f643fb1f430cf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhubafuran 40V, Positive-QTOF	splash10-014i-4900000000-0141768bd7fdbd9c99b6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014839

KNApSAcK ID

Not Available

Chemspider ID

101722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

113514

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1043021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Rhubafuran (HMDB0036021)

MOL for HMDB0036021 (Rhubafuran)

3D MOL for HMDB0036021 (Rhubafuran)

3D SDF for HMDB0036021 (Rhubafuran)

3D-SDF for HMDB0036021 (Rhubafuran)

PDB for HMDB0036021 (Rhubafuran)

3D PDB for HMDB0036021 (Rhubafuran)

SMILES for HMDB0036021 (Rhubafuran)

INCHI for HMDB0036021 (Rhubafuran)

Structure for HMDB0036021 (Rhubafuran)

3D Structure for HMDB0036021 (Rhubafuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra