Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:46:37 UTC

Update Date

2023-02-21 17:28:01 UTC

HMDB ID

HMDB0040241

Secondary Accession Numbers

HMDB40241

Metabolite Identification

Common Name

1-(2-Thienyl)-1-heptanone

Description

1-(2-Thienyl)-1-heptanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-(2-Thienyl)-1-heptanone.

Structure

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

HMDB0040241
     RDKit          3D
1-(2-Thienyl)-1-heptanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5653    1.0148    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3177    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.4263   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.1759   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.2104    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.8832    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1877    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9468    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4087    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.0660   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1148   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.5550    1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.9728    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.2635   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.3841    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0741    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.4314    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.1363   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2750   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9374    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.7559   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.2297    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.5390   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3925   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.6348    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.1451   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.4526   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5328   -0.2390 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

HMDB0040241
     RDKit          3D
1-(2-Thienyl)-1-heptanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5653    1.0148    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3177    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.4263   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.1759   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.2104    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.8832    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1877    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9468    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4087    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.0660   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1148   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.5550    1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.9728    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.2635   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.3841    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0741    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.4314    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.1363   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2750   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9374    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.7559   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.2297    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.5390   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3925   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.6348    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.1451   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.4526   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5328   -0.2390 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

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  C   UNK     0      -3.895   1.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.435   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.912   0.422   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -4.668  -0.483   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -3.426   0.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.092  -0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.758   0.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.092  -1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.576  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.910   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.244  -0.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.578   0.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.912  -0.348   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0040241
HETATM    1  C1  UNL     1      -4.565   1.015   0.102  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.324   0.318   0.652  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.690  -0.426  -0.473  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.444  -1.176  -0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.428  -0.210   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.899  -0.883   0.726  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.780   0.188   1.210  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.388   0.947   2.123  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.126   0.409   0.652  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.715  -0.301  -0.362  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.957   0.066  -0.728  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.524   1.115  -0.054  1.00  0.00           C  
HETATM   13  S1  UNL     1       4.315   1.555   1.060  1.00  0.00           S  
HETATM   14  H1  UNL     1      -4.681   1.973   0.645  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.346   1.263  -0.951  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.473   0.384   0.201  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.707   1.074   1.135  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.650  -0.431   1.428  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.481  -1.136  -0.860  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.468   0.275  -1.328  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.639  -1.937   0.661  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.095  -1.756  -1.010  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.815   0.230   1.309  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.176   0.539  -0.409  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.333  -1.392  -0.136  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.741  -1.635   1.548  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.164  -1.145  -0.852  1.00  0.00           H  
HETATM   28  H15 UNL     1       5.508  -0.453  -1.547  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.534   1.533  -0.239  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    9
CONECT    9   10   10   13
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
END

HMDB0040241
     RDKit          3D
1-(2-Thienyl)-1-heptanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.5653    1.0148    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.3177    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -0.4263   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.1759   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -0.2104    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.8832    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.1877    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9468    2.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.4087    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3007   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    0.0660   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    1.1148   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.5550    1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.9728    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.2635   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.3841    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    1.0741    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.4314    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -1.1363   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2750   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.9374    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -1.7559   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.2297    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.5390   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3925   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.6348    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.1451   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084   -0.4526   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    1.5328   -0.2390 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(N-Heptanoyl)thiophene	HMDB
2-Heptanoylthiophene	HMDB

Chemical Formula

C₁₁H₁₆OS

Average Molecular Weight

196.309

Monoisotopic Molecular Weight

196.092185824

IUPAC Name

1-(thiophen-2-yl)heptan-1-one

Traditional Name

1-(thiophen-2-yl)heptan-1-one

CAS Registry Number

30711-40-1

SMILES

CCCCCCC(=O)C1=CC=CS1

InChI Identifier

InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3

InChI Key

BDNFJEMAAFFMFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040241)
Cell membrane (HMDB: HMDB0040241)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040241)

Source

Exogenous

Food

Food (HMDB: HMDB0040241)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040241)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	295.00 to 296.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	19.37 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.817 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.01	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.38 m³·mol⁻¹	ChemAxon
Polarizability	23.23 Å³	ChemAxon
Number of Rings	1	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]+	145.377	31661259
DarkChem	[M-H]-	142.976	31661259
DeepCCS	[M+H]+	151.099	30932474
DeepCCS	[M-H]-	148.102	30932474
DeepCCS	[M-2H]-	185.202	30932474
DeepCCS	[M+Na]+	160.441	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	140.6	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	153.3	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Thienyl)-1-heptanone	CCCCCCC(=O)C1=CC=CS1	2203.8	Standard polar	33892256
1-(2-Thienyl)-1-heptanone	CCCCCCC(=O)C1=CC=CS1	1542.5	Standard non polar	33892256
1-(2-Thienyl)-1-heptanone	CCCCCCC(=O)C1=CC=CS1	1616.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-(2-Thienyl)-1-heptanone EI-B (Non-derivatized)	splash10-01t9-1900000000-60b99b31d0244c694924	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(2-Thienyl)-1-heptanone EI-B (Non-derivatized)	splash10-01t9-1900000000-60b99b31d0244c694924	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Thienyl)-1-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5900000000-452bcd83df53ff4cc653	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Thienyl)-1-heptanone 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 - 1-(2-Thienyl)-1-heptanone 10V, Positive-QTOF	splash10-0002-0900000000-39df81c6e5a3d80ce975	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 20V, Positive-QTOF	splash10-01ot-6900000000-bde13844bb842a05eecb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 40V, Positive-QTOF	splash10-06rf-9300000000-a5956c8f5a4a5d099699	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 10V, Negative-QTOF	splash10-0002-0900000000-81c47d4b37f597204c16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 20V, Negative-QTOF	splash10-0002-3900000000-394ee08ee7478e1f599c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 40V, Negative-QTOF	splash10-0a4i-9100000000-bfaed9b9d8b58f55fedd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 10V, Positive-QTOF	splash10-0002-3900000000-667c08065f8898bed181	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 20V, Positive-QTOF	splash10-06xx-9300000000-795556e2a3bc623ce1b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 40V, Positive-QTOF	splash10-03fr-9300000000-5b4db0f2404fd43cfa6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 10V, Negative-QTOF	splash10-001j-9600000000-9e93d843d4e17143a840	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 20V, Negative-QTOF	splash10-001i-9200000000-c19e0d1947b0b8557c3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Thienyl)-1-heptanone 40V, Negative-QTOF	splash10-001i-9000000000-7d99ce9954aa98dbedf6	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB019956

KNApSAcK ID

Not Available

Chemspider ID

124910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

141581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1120081

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 1-(2-Thienyl)-1-heptanone (HMDB0040241)

MOL for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

3D MOL for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

3D SDF for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

3D-SDF for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

PDB for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

3D PDB for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

SMILES for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

INCHI for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

Structure for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

3D Structure for HMDB0040241 (1-(2-Thienyl)-1-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra