Hmdb loader

Showing metabocard for 2-(5-Methyl-2-furanyl)pyrrolidine (HMDB0040044)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:26 UTC
Update Date2023-02-21 17:27:29 UTC
HMDB IDHMDB0040044
Secondary Accession Numbers
  • HMDB40044
Metabolite Identification
Common Name2-(5-Methyl-2-furanyl)pyrrolidine
Description2-(5-Methyl-2-furanyl)pyrrolidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on 2-(5-Methyl-2-furanyl)pyrrolidine.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

  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  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

HMDB0040044
     RDKit          3D
2-(5-Methyl-2-furanyl)pyrrolidine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7390    0.6202    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0568    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.4088   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.6510   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.4245   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.1087   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.2677   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.1070   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.2784    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -1.0355   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.4787   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.4829    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.7266    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.2627    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.1768    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -2.5762   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.0811   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.0758   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    1.4328    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.0467   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.8820    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.1984    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.7476    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.6393    0.5517 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  1  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
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

  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  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040044

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O1)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3

> <INCHI_KEY>
LGGXPKQFJZIICN-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.57506669655109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-methylfuran-2-yl)pyrrolidine

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2569671493333332

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417614474573769

> <JCHEM_POLAR_SURFACE_AREA>
25.17

> <JCHEM_REFRACTIVITY>
44.05779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)pyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

HMDB0040044
     RDKit          3D
2-(5-Methyl-2-furanyl)pyrrolidine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7390    0.6202    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0568    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -1.4088   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.6510   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.4245   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.1087   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    1.2677   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.1070   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -0.2784    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -1.0355   -0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.4787   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.4829    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767    1.7266    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    0.2627    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -2.1768    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -2.5762   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.0811   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    2.0758   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    1.4328    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.0467   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953    1.8820    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.1984    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.7476    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691   -1.6393    0.5517 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  1  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
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

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
Download

3D PDB for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

COMPND    HMDB0040044
HETATM    1  C1  UNL     1       3.739   0.620   0.624  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.487  -0.057   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.386  -1.409  -0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.099  -1.651  -0.414  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.467  -0.425  -0.433  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.937  -0.109  -0.789  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.318   1.268  -0.286  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.840   1.107  -0.174  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.918  -0.278   0.427  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.854  -1.036  -0.176  1.00  0.00           N  
HETATM   11  O1  UNL     1       1.341   0.479  -0.070  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.872   0.483   1.718  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.677   1.727   0.457  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.614   0.263   0.039  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.152  -2.177   0.097  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.607  -2.576  -0.672  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.068  -0.081  -1.896  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.039   2.076  -0.969  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.968   1.433   0.766  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.245   1.047  -1.212  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.295   1.882   0.440  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.679  -0.198   1.527  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.911  -0.748   0.280  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.369  -1.639   0.552  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   10   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24
END
Download

SMILES for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

CC1=CC=C(O1)C1CCCN1
Download

INCHI for HMDB0040044 (2-(5-Methyl-2-furanyl)pyrrolidine)

InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-(2-pyrrolidinyl)furanHMDB
Chemical FormulaC9H13NO
Average Molecular Weight151.2056
Monoisotopic Molecular Weight151.099714043
IUPAC Name2-(5-methylfuran-2-yl)pyrrolidine
Traditional Name2-(5-methylfuran-2-yl)pyrrolidine
CAS Registry Number118248-27-4
SMILES
CC1=CC=C(O1)C1CCCN1
InChI Identifier
InChI=1S/C9H13NO/c1-7-4-5-9(11-7)8-3-2-6-10-8/h4-5,8,10H,2-3,6H2,1H3
InChI KeyLGGXPKQFJZIICN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility9174 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019731
KNApSAcK IDNot Available
Chemspider ID3902725
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4715419
PDB IDNot Available
ChEBI ID173413
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881691
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.. .