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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:59 UTC

Update Date

2023-02-21 17:26:58 UTC

HMDB ID

HMDB0039466

Secondary Accession Numbers

HMDB39466

Metabolite Identification

Common Name

Hexanethioic acid S-propyl ester

Description

Hexanethioic acid S-propyl ester, also known as 1-(propylsulphanyl)hexan-1-one, belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on Hexanethioic acid S-propyl ester.

Structure

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

HMDB0039466
     RDKit          3D
Hexanethioic acid S-propyl ester
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.1318    0.1037    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4600    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5764   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.0818   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.1937   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.7492   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4863   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.8958   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.1813   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.2600    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.5045    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -0.5117   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1242   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.1991    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3285   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.7747    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4760    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.8849   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.7781   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.2279    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.0454   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.5512   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.9717   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.2219   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4203    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.7825    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3109   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.8573    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    0.4502   -0.0226 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0039466
     RDKit          3D
Hexanethioic acid S-propyl ester
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.1318    0.1037    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4600    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5764   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.0818   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.1937   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.7492   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4863   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.8958   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.1813   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.2600    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.5045    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -0.5117   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1242   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.1991    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3285   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.7747    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4760    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.8849   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.7781   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.2279    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.0454   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.5512   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.9717   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.2219   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4203    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.7825    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3109   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.8573    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    0.4502   -0.0226 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0039466
HETATM    1  C1  UNL     1      -5.132   0.104   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.734  -0.460   0.429  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.787   0.576  -0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.368   0.082  -0.185  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.520   1.194  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.896   0.749  -0.833  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.779   1.486  -1.263  1.00  0.00           O  
HETATM    8  S1  UNL     1       1.311  -0.896  -0.280  1.00  0.00           S  
HETATM    9  C7  UNL     1       3.076  -1.181  -0.479  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.813  -0.260   0.468  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.296  -0.504   0.297  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.803  -0.512  -0.204  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.150   1.124  -0.019  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.566   0.199   1.445  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.696  -1.329  -0.268  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.481  -0.775   1.439  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.832   1.476   0.511  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.090   0.885  -1.150  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.277  -0.778  -0.883  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.977  -0.228   0.790  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.553   2.045  -0.017  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.902   1.551  -1.731  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.433  -0.972  -1.511  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.286  -2.222  -0.165  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.497  -0.420   1.508  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.527   0.782   0.191  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.493  -1.311  -0.441  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.708  -0.857   1.260  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.754   0.450  -0.023  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END

HMDB0039466
     RDKit          3D
Hexanethioic acid S-propyl ester
 29 28  0  0  0  0  0  0  0  0999 V2000
   -5.1318    0.1037    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.4600    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.5764   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.0818   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    1.1937   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    0.7492   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    1.4863   -1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -0.8958   -0.2803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -1.1813   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -0.2600    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -0.5045    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -0.5117   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    1.1242   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655    0.1991    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3285   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.7747    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    1.4760    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    0.8849   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.7781   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.2279    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.0454   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.5512   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.9717   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.2219   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.4203    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.7825    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.3109   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.8573    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    0.4502   -0.0226 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexanethioate S-propyl ester	Generator
1-(Propylsulphanyl)hexan-1-one	HMDB

Chemical Formula

C₉H₁₈OS

Average Molecular Weight

174.304

Monoisotopic Molecular Weight

174.107835888

IUPAC Name

1-(propylsulfanyl)hexan-1-one

Traditional Name

1-(propylsulfanyl)hexan-1-one

CAS Registry Number

2432-78-2

SMILES

CCCCCC(=O)SCCC

InChI Identifier

InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChI Key

XWEXGRZJPGGXCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Fatty acyl thioesters

Alternative Parents

Substituents

Fatty acyl thioester
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039466)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039466)

Source

Endogenous

Endogenous (HMDB: HMDB0039466)

Plant

Plant (HMDB: HMDB0039466)

Animal

Animal (HMDB: HMDB0039466)

Exogenous

Food

Food (HMDB: HMDB0039466)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0039466)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039466)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039466)

Lipid metabolism pathway (HMDB: HMDB0039466)

Biochemical process

Lipid transport (HMDB: HMDB0039466)

Role

Biological role

Energy source (HMDB: HMDB0039466)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	115.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.49	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-6.1	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	7	ChemAxon
Refractivity	51.46 m³·mol⁻¹	ChemAxon
Polarizability	21.16 Å³	ChemAxon
Number of Rings	0	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]+	142.02	31661259
DarkChem	[M-H]-	138.831	31661259
DeepCCS	[M+H]+	141.756	30932474
DeepCCS	[M-H]-	139.012	30932474
DeepCCS	[M-2H]-	175.901	30932474
DeepCCS	[M+Na]+	151.089	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.41 minutes	32390414
Predicted by Siyang on May 30, 2022	18.099 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2287.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	637.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	416.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	772.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	770.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1563.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1575.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	444.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	600.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexanethioic acid S-propyl ester	CCCCCC(=O)SCCC	1682.6	Standard polar	33892256
Hexanethioic acid S-propyl ester	CCCCCC(=O)SCCC	1267.2	Standard non polar	33892256
Hexanethioic acid S-propyl ester	CCCCCC(=O)SCCC	1271.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanethioic acid S-propyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9200000000-9b4c0a34ee5a988b5227	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanethioic acid S-propyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexanethioic acid S-propyl ester 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 - Hexanethioic acid S-propyl ester 10V, Positive-QTOF	splash10-004i-5900000000-3ffc7ef79ce342a79456	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 20V, Positive-QTOF	splash10-004j-9700000000-a55dd95640fc816bbc78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 40V, Positive-QTOF	splash10-002f-9000000000-6b3df7d616e799b75b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 10V, Negative-QTOF	splash10-00fr-9700000000-7c17d3fa02fb9e00ac34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 20V, Negative-QTOF	splash10-00ba-9300000000-a8bb8fee2c0ed0e8c90a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 40V, Negative-QTOF	splash10-0006-9000000000-a3ab406cedba455b32cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 10V, Negative-QTOF	splash10-0092-9300000000-740cdf2e052c0a66d9ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 20V, Negative-QTOF	splash10-00di-9100000000-c96ca04bfbe5350e69c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 40V, Negative-QTOF	splash10-00e9-9500000000-ec5a6b8272858cd3270b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 10V, Positive-QTOF	splash10-00aj-9400000000-a8112f83f1616041fb1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 20V, Positive-QTOF	splash10-02ml-9300000000-f0052b63c88ce8aaf52a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexanethioic acid S-propyl ester 40V, Positive-QTOF	splash10-0006-9000000000-572201356597d26052f2	2021-09-24	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

FDB019070

KNApSAcK ID

Not Available

Chemspider ID

469089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

538678

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hexanethioic acid S-propyl ester (HMDB0039466)

MOL for HMDB0039466 (Hexanethioic acid S-propyl ester)

3D MOL for HMDB0039466 (Hexanethioic acid S-propyl ester)

3D SDF for HMDB0039466 (Hexanethioic acid S-propyl ester)

3D-SDF for HMDB0039466 (Hexanethioic acid S-propyl ester)

PDB for HMDB0039466 (Hexanethioic acid S-propyl ester)

3D PDB for HMDB0039466 (Hexanethioic acid S-propyl ester)

SMILES for HMDB0039466 (Hexanethioic acid S-propyl ester)

INCHI for HMDB0039466 (Hexanethioic acid S-propyl ester)

Structure for HMDB0039466 (Hexanethioic acid S-propyl ester)

3D Structure for HMDB0039466 (Hexanethioic acid S-propyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra