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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:36:08 UTC

Update Date

2023-02-21 17:27:32 UTC

HMDB ID

HMDB0040057

Secondary Accession Numbers

HMDB40057

Metabolite Identification

Common Name

(±)-2-Pentylthiazolidine

Description

(±)-2-Pentylthiazolidine belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on (±)-2-Pentylthiazolidine.

Structure

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

COMPND    HMDB0040057
HETATM    1  C1  UNL     1       4.233   0.132   0.417  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.826  -0.380   0.147  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.148   0.529  -0.841  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.745   0.079  -1.162  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.121   0.048   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.530  -0.395  -0.250  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.330  -0.409   0.962  1.00  0.00           N  
HETATM    8  C7  UNL     1      -3.710  -0.459   0.578  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.995   0.815  -0.216  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.423   0.930  -1.165  1.00  0.00           S  
HETATM   11  H1  UNL     1       4.409   1.073  -0.137  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.348   0.307   1.505  1.00  0.00           H  
HETATM   13  H3  UNL     1       5.010  -0.586   0.071  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.921  -1.423  -0.217  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.259  -0.448   1.118  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.139   1.547  -0.396  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.771   0.515  -1.767  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.358   0.780  -1.940  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.771  -0.947  -1.587  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.168   1.049   0.494  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.291  -0.721   0.765  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.594  -1.322  -0.816  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.128  -1.219   1.553  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.320  -0.404   1.481  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.977  -1.364   0.004  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.124   1.671   0.441  1.00  0.00           H  
HETATM   27  H17 UNL     1      -4.808   0.600  -0.906  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   10   22
CONECT    7    8   23
CONECT    8    9   24   25
CONECT    9   10   26   27
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₇NS

Average Molecular Weight

159.292

Monoisotopic Molecular Weight

159.108170239

IUPAC Name

2-pentyl-1,3-thiazolidine

Traditional Name

2-pentyl-1,3-thiazolidine

CAS Registry Number

Not Available

SMILES

CCCCCC1NCCS1

InChI Identifier

InChI=1S/C8H17NS/c1-2-3-4-5-8-9-6-7-10-8/h8-9H,2-7H2,1H3

InChI Key

MOVBGBMWKHJQKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Thiazolidines

Direct Parent

Thiazolidines

Alternative Parents

Substituents

Thiazolidine
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040057)
Cell membrane (HMDB: HMDB0040057)

Source

Exogenous

Exogenous (HMDB: HMDB0040057)

Food

Food (HMDB: HMDB0040057)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040057)

Biological role

Nutrient (HMDB: HMDB0040057)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.35	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.01 m³·mol⁻¹	ChemAxon
Polarizability	19.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	135.052	31661259
DarkChem	[M-H]-	131.686	31661259
DeepCCS	[M+H]+	143.59	30932474
DeepCCS	[M-H]-	141.418	30932474
DeepCCS	[M-2H]-	177.241	30932474
DeepCCS	[M+Na]+	152.276	30932474
AllCCS	[M+H]+	134.1	32859911
AllCCS	[M+H-H2O]+	129.8	32859911
AllCCS	[M+NH4]+	138.0	32859911
AllCCS	[M+Na]+	139.2	32859911
AllCCS	[M-H]-	141.9	32859911
AllCCS	[M+Na-2H]-	143.9	32859911
AllCCS	[M+HCOO]-	146.1	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.	3.58 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9579 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1537.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	351.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	144.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	210.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	438.3 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	447.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	200.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	993.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	358.0 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	1247.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	365.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.4 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	21.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Pentylthiazolidine	CCCCCC1NCCS1	1818.2	Standard polar	33892256
(??)-2-Pentylthiazolidine	CCCCCC1NCCS1	1295.2	Standard non polar	33892256
(??)-2-Pentylthiazolidine	CCCCCC1NCCS1	1343.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-Pentylthiazolidine,1TMS,isomer #1	CCCCCC1SCCN1[Si](C)(C)C	1512.0	Semi standard non polar	33892256
(±)-2-Pentylthiazolidine,1TMS,isomer #1	CCCCCC1SCCN1[Si](C)(C)C	1455.5	Standard non polar	33892256
(±)-2-Pentylthiazolidine,1TBDMS,isomer #1	CCCCCC1SCCN1[Si](C)(C)C(C)(C)C	1746.6	Semi standard non polar	33892256
(±)-2-Pentylthiazolidine,1TBDMS,isomer #1	CCCCCC1SCCN1[Si](C)(C)C(C)(C)C	1670.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Pentylthiazolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9100000000-6f72c88311408e0ec704	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Pentylthiazolidine 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 - (±)-2-Pentylthiazolidine 10V, Positive-QTOF	splash10-03di-0900000000-1370b8a4690848ce2766	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Positive-QTOF	splash10-03di-2900000000-abaf6a272e5ed2ceec8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Positive-QTOF	splash10-0006-9000000000-b01ad7643f44948e1951	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Negative-QTOF	splash10-0a59-1900000000-93598849fd80bcf39c32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Negative-QTOF	splash10-0a59-9400000000-08da72a7c2264a858647	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Negative-QTOF	splash10-053r-9200000000-0536755d390c3ef75c0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Positive-QTOF	splash10-03di-0900000000-ef6b333a0c19bd3d1557	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Positive-QTOF	splash10-052f-9200000000-686705bebd8580d68fd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Positive-QTOF	splash10-0006-9000000000-52c0659fd22b71578162	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Negative-QTOF	splash10-0a4i-0900000000-0453e44433c1f6c2d070	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Negative-QTOF	splash10-0a4i-1900000000-86581d185a24d225af04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Negative-QTOF	splash10-0kmr-9200000000-40af409f9b68eb7843e9	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

FDB019744

KNApSAcK ID

Not Available

Chemspider ID

189545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

218690

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (±)-2-Pentylthiazolidine (HMDB0040057)

MOL for HMDB0040057 ((±)-2-Pentylthiazolidine)

3D MOL for HMDB0040057 ((±)-2-Pentylthiazolidine)

3D SDF for HMDB0040057 ((±)-2-Pentylthiazolidine)

3D-SDF for HMDB0040057 ((±)-2-Pentylthiazolidine)

PDB for HMDB0040057 ((±)-2-Pentylthiazolidine)

3D PDB for HMDB0040057 ((±)-2-Pentylthiazolidine)

SMILES for HMDB0040057 ((±)-2-Pentylthiazolidine)

INCHI for HMDB0040057 ((±)-2-Pentylthiazolidine)

Structure for HMDB0040057 ((±)-2-Pentylthiazolidine)

3D Structure for HMDB0040057 ((±)-2-Pentylthiazolidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra