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Showing metabocard for 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole (HMDB0040050)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:46 UTC
Update Date2023-02-21 17:27:31 UTC
HMDB IDHMDB0040050
Secondary Accession Numbers
  • HMDB40050
Metabolite Identification
Common Name3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole
Description3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 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. Based on a literature review very few articles have been published on 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

HMDB0040050
     RDKit          3D
3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.1604    2.1740    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.0682    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.2694    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.8884    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.0777    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.1829   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.7158   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.1944   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.1483   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.4909   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    1.2156    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    3.0962    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    1.9365    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    2.2181    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.7257    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -1.9591    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.1747   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    0.8945   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.0543   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.8532   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.1235    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -2.0700   -1.6391 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    3.6938    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040050

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O1)C1=NCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
FCHSRBDFHOMGQE-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.048606359004076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-methylfuran-2-yl)-3,4-dihydro-2H-pyrrole

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.2540418446666668

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.3430689726206895

> <JCHEM_POLAR_SURFACE_AREA>
25.5

> <JCHEM_REFRACTIVITY>
43.8505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)-4,5-dihydro-3H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

HMDB0040050
     RDKit          3D
3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.1604    2.1740    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.0682    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.2694    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.8884    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.0777    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.1829   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.7158   -1.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.1944   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.1483   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.4909   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    1.2156    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    3.0962    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    1.9365    2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    2.2181    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.7257    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -1.9591    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    0.1747   -2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    0.8945   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.0543   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.8532   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -2.1235    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -2.0700   -1.6391 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

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       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.220   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.974   1.175   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       6.466   4.525   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    1    4   11                                                  
CONECT    8    3    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    6    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

COMPND    HMDB0040050
HETATM    1  C1  UNL     1       3.160   2.174   1.269  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.209   1.068   0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.371  -0.269   1.174  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.266  -0.888   0.637  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.480   0.078   0.054  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.798  -0.183  -0.632  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.531   0.716  -1.175  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.732   0.194  -1.780  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.893  -1.148  -1.162  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.453  -1.491  -0.810  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.091   1.216   0.236  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.556   3.096   1.335  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.452   1.937   2.331  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.002   2.218   0.590  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.204  -0.726   1.710  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.035  -1.959   0.661  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.618   0.175  -2.882  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.562   0.894  -1.473  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.484  -1.054  -0.215  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.333  -1.853  -1.876  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.430  -2.124   0.094  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.993  -2.070  -1.639  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   11
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   21   22
END
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SMILES for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

CC1=CC=C(O1)C1=NCCC1
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INCHI for HMDB0040050 (3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole)

InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(5-Methyl-2-furyl)-1-pyrrolineHMDB
Chemical FormulaC9H11NO
Average Molecular Weight149.1897
Monoisotopic Molecular Weight149.084063979
IUPAC Name5-(5-methylfuran-2-yl)-3,4-dihydro-2H-pyrrole
Traditional Name2-(5-methylfuran-2-yl)-4,5-dihydro-3H-pyrrole
CAS Registry Number118248-26-3
SMILES
CC1=CC=C(O1)C1=NCCC1
InChI Identifier
InChI=1S/C9H11NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5H,2-3,6H2,1H3
InChI KeyFCHSRBDFHOMGQE-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
  • Furan
  • Pyrroline
  • Heteroaromatic compound
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility14.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.38ALOGPS
logP1.25ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.44831661259
DarkChem[M-H]-130.56531661259
DeepCCS[M+H]+136.39330932474
DeepCCS[M-H]-133.86130932474
DeepCCS[M-2H]-169.62530932474
DeepCCS[M+Na]+144.30730932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrroleCC1=CC=C(O1)C1=NCCC11785.2Standard polar33892256
3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrroleCC1=CC=C(O1)C1=NCCC11192.2Standard non polar33892256
3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrroleCC1=CC=C(O1)C1=NCCC11329.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xs-5900000000-fda2aa699e32741227172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 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 - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 10V, Positive-QTOFsplash10-0udi-0900000000-4a5a8cd71253b9c49f8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 20V, Positive-QTOFsplash10-0udi-4900000000-8ac0f4ddf64c5f3ed86d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 40V, Positive-QTOFsplash10-0uy4-9000000000-f5e17bd393bb2382bfbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 10V, Negative-QTOFsplash10-0002-0900000000-926f9445c3ac9d2b76822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 20V, Negative-QTOFsplash10-0002-0900000000-7861c99f294bcb8af40c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 40V, Negative-QTOFsplash10-0zgi-5900000000-d840d89a4a4f3a23098d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 10V, Negative-QTOFsplash10-0002-0900000000-501cee3100f52e247e052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 20V, Negative-QTOFsplash10-0002-5900000000-897f750cb61929316a932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 40V, Negative-QTOFsplash10-0hgo-9200000000-70fdc3eebd44e328e4d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 10V, Positive-QTOFsplash10-0udi-0900000000-976b7c4b47938b5daed92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 20V, Positive-QTOFsplash10-0udi-4900000000-b18041f7a96867c8d5c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dihydro-5-(5-methyl-2-furanyl)-2H-pyrrole 40V, Positive-QTOFsplash10-0ugi-9200000000-6a4d3f75aad4fee8dbdb2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB019737
KNApSAcK IDNot Available
Chemspider ID30777407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85575719
PDB IDNot Available
ChEBI ID173400
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881721
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.. .