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Showing metabocard for Prenyl formate (HMDB0032490)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:05 UTC
Update Date2023-02-21 17:22:14 UTC
HMDB IDHMDB0032490
Secondary Accession Numbers
  • HMDB32490
Metabolite Identification
Common NamePrenyl formate
DescriptionPrenyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Prenyl formate is a fruity and rum tasting compound. Based on a literature review very few articles have been published on Prenyl formate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032490 (Prenyl formate)

  Mrv0541 05061306322D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032490 (Prenyl formate)

HMDB0032490
     RDKit          3D
Prenyl formate
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.2301    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.1436   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.8215   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.8133   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.2260    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.1983   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    0.2725   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.7063    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.1528    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.7212   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.8760    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.8978   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.7384   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.3506   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.8164   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.9537    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.7248    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2761   -0.8558 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0032490 (Prenyl formate)

  Mrv0541 05061306322D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032490

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3

> <INCHI_KEY>
ZCROFVOAWLRGFY-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.519000635616376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl formate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.2350957233333337

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827039006333535

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
32.0405

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032490 (Prenyl formate)

HMDB0032490
     RDKit          3D
Prenyl formate
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.2301    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.1436   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.8215   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.8133   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.2260    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.1983   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    0.2725   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.7063    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.1528    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.7212   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.8760    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.8978   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.7384   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.3506   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.8164   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.9537    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.7248    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2761   -0.8558 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0032490 (Prenyl formate)

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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    3                                                  
CONECT    7    5                                                            
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032490 (Prenyl formate)

COMPND    HMDB0032490
HETATM    1  C1  UNL     1       1.388   1.230   0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.185  -0.144  -0.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.305  -0.822  -0.952  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.054  -0.813  -0.107  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.141  -0.226   0.594  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.176  -0.198  -0.343  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.455   0.273  -0.100  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.680   0.706   1.070  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.674   1.153   1.361  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.240   1.721  -0.260  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.512   1.876   0.198  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.285  -1.898  -0.628  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.134  -0.738  -2.049  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.281  -0.351  -0.688  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.084  -1.816  -0.489  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.372  -0.954   1.425  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.922   0.725   1.080  1.00  0.00           H  
HETATM   18  H10 UNL     1      -4.229   0.276  -0.856  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    4
CONECT    3   12   13   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8    8   18
END
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SMILES for HMDB0032490 (Prenyl formate)

CC(C)=CCOC=O
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INCHI for HMDB0032490 (Prenyl formate)

InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Prenyl formic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-formateHMDB
2-Buten-1-ol, 3-methyl-, formateHMDB
3-Methyl-2-butenyl formateHMDB
Formic acid, 3-methyl-2-butenyl esterHMDB
3-Methylbut-2-en-1-yl formic acidGenerator
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name3-methylbut-2-en-1-yl formate
Traditional Name3-methylbut-2-en-1-yl formate
CAS Registry Number68480-28-4
SMILES
CC(C)=CCOC=O
InChI Identifier
InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
InChI KeyZCROFVOAWLRGFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB010136
KNApSAcK IDNot Available
Chemspider ID99097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110373
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .