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Showing metabocard for 3-Methyl-2(3-methylbut-2-en-1-yl)furan (HMDB0303260)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:34:53 UTC
Update Date2021-09-24 00:34:53 UTC
HMDB IDHMDB0303260
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methyl-2(3-methylbut-2-en-1-yl)furan
Description3-methyl-2(3-methylbut-2-en-1-yl)furan is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-methyl-2(3-methylbut-2-en-1-yl)furan is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methyl-2(3-methylbut-2-en-1-yl)furan is a caramel, green, and minty tasting compound found in ginger, which makes 3-methyl-2(3-methylbut-2-en-1-yl)furan a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)


  Mrv0541 02241220552D          

 11 11  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    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  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

HMDB0303260
     RDKit          3D
3-Methyl-2(3-methylbut-2-en-1-yl)furan
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0921   -1.2615   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1264   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.6824    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.8926   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    0.5041   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.6234   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.5992   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    1.4429   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.2897    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -0.2412    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.4759    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -1.9903   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -1.5649   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.3360   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.3704    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.7900    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    0.3077    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.9193   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.4871   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.2221   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809    2.0687    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.1611    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.2184    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1888    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.9138    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)


  Mrv0541 02241220552D          

 11 11  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    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  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303260

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(C)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3

> <INCHI_KEY>
UTSGPHXOHJSDBC-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.683736292531297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-(3-methylbut-2-en-1-yl)furan

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1195733886666672

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5769505677643902

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
47.88689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosefuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

HMDB0303260
     RDKit          3D
3-Methyl-2(3-methylbut-2-en-1-yl)furan
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.0921   -1.2615   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.1264   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.6824    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.8926   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    0.5041   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.6234   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    1.5992   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    1.4429   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    0.2897    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -0.2412    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.4759    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -1.9903   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -1.5649   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.3360   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504    0.3704    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.7900    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    0.3077    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.9193   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.4871   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.2221   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809    2.0687    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379   -0.1611    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.2184    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.1888    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.9138    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10  6  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.580   2.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.756   5.139   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

COMPND    HMDB0303260
HETATM    1  C1  UNL     1      -2.092  -1.261  -0.630  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.017   0.126  -0.111  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.086   0.682   0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.993   0.893  -0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.140   0.504  -1.305  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.454   0.623  -0.596  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.338   1.599  -0.784  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.387   1.443  -0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.184   0.290   0.700  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.960  -0.241   0.352  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.322  -1.476   0.883  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.499  -1.990  -0.054  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.163  -1.565  -0.601  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.751  -1.336  -1.683  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.950   0.370   1.831  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.081   1.790   0.772  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.068   0.308   0.420  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.985   1.919  -0.025  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.078  -0.487  -1.751  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.170   1.222  -2.162  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.281   2.069   0.045  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.838  -0.161   1.432  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.337  -1.218   1.274  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.207  -2.189   0.022  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.989  -1.914   1.657  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   10   10
CONECT    7    8
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11
CONECT   11   23   24   25
END
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SMILES for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

CC(C)=CCC1=C(C)C=CO1
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INCHI for HMDB0303260 (3-Methyl-2(3-methylbut-2-en-1-yl)furan)

InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name3-methyl-2-(3-methylbut-2-en-1-yl)furan
Traditional Namerosefuran
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C(C)C=CO1
InChI Identifier
InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
InChI KeyUTSGPHXOHJSDBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.74ALOGPS
logP3.12ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.89 m³·mol⁻¹ChemAxon
Polarizability17.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+128.99432859911
AllCCS[M+H-H2O]+124.42332859911
AllCCS[M+Na]+134.48932859911
AllCCS[M+NH4]+133.25832859911
AllCCS[M-H]-130.88932859911
AllCCS[M+Na-2H]-132.21232859911
AllCCS[M+HCOO]-133.73832859911
DeepCCS[M+H]+139.68930932474
DeepCCS[M-H]-137.15530932474
DeepCCS[M-2H]-173.23830932474
DeepCCS[M+Na]+148.50330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 10V, Positive-QTOFsplash10-0udi-0900000000-b183c26522fabf41bded2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 20V, Positive-QTOFsplash10-0udi-3900000000-e13dfe24cb28541d17452016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 40V, Positive-QTOFsplash10-0zgj-9200000000-ef1765eec3af26b10f132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 10V, Negative-QTOFsplash10-0002-0900000000-1bd5bd24cbd4b5ecd2662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 20V, Negative-QTOFsplash10-0002-2900000000-b4e9c43716529fc45b162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 40V, Negative-QTOFsplash10-0uxu-9500000000-51f8e510a76a9536e1742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 10V, Positive-QTOFsplash10-0pba-9400000000-8e44fec7e414b42cbc492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 20V, Positive-QTOFsplash10-0a4i-9100000000-0cfc7cc833b6b1e375c62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 40V, Positive-QTOFsplash10-05n3-9000000000-43612488485cf005c5902021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 20V, Negative-QTOFsplash10-0002-1900000000-8d686d5612d9a40ab9212021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2(3-methylbut-2-en-1-yl)furan 40V, Negative-QTOFsplash10-0k96-9400000000-8f25245946ecbe740abe2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB009846
KNApSAcK IDC00010336
Chemspider ID76521
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available