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Showing metabocard for (±)-2-Pentylthiazolidine (HMDB0040057)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:08 UTC
Update Date2023-02-21 17:27:32 UTC
HMDB IDHMDB0040057
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
Data?1677000452
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

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

HMDB0040057
     RDKit          3D
(±)-2-Pentylthiazolidine
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2326    0.1316    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.3803    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.5292   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.0794   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.0484    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.3946   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.4094    0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.4587    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946    0.8149   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.9303   -1.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.0732   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.3075    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -0.5862    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.4230   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.4479    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.5472   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.5147   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.7798   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.9468   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.0490    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.7213    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -1.3223   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -1.2187    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -0.4039    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -1.3636    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.6711    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.6003   -0.9058 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  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

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


  Mrv0541 05061311362D          

 10 10  0  0  0  0            999 V2000
    0.6725    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    2.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    4.0537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040057

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C8H17NS

> <MOLECULAR_WEIGHT>
159.292

> <EXACT_MASS>
159.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69517084313663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentyl-1,3-thiazolidine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.350139812

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.831642163941217

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
48.0149

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentyl-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

HMDB0040057
     RDKit          3D
(±)-2-Pentylthiazolidine
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2326    0.1316    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.3803    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480    0.5292   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.0794   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    0.0484    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.3946   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.4094    0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.4587    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946    0.8149   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.9303   -1.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    1.0732   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.3075    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098   -0.5862    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -1.4230   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.4479    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.5472   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.5147   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.7798   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.9468   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.0490    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.7213    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -1.3223   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -1.2187    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -0.4039    1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -1.3636    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245    1.6711    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.6003   -0.9058 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  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0040057 ((±)-2-Pentylthiazolidine)

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       1.255   5.265   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.589   6.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.256   6.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.590   5.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.361   6.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.591   7.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.924   6.035   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.331   5.409   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       8.085   7.567   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0040057 ((±)-2-Pentylthiazolidine)

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

CCCCCC1NCCS1
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INCHI for HMDB0040057 ((±)-2-Pentylthiazolidine)

InChI=1S/C8H17NS/c1-2-3-4-5-8-9-6-7-10-8/h8-9H,2-7H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H17NS
Average Molecular Weight159.292
Monoisotopic Molecular Weight159.108170239
IUPAC Name2-pentyl-1,3-thiazolidine
Traditional Name2-pentyl-1,3-thiazolidine
CAS Registry NumberNot 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 KeyMOVBGBMWKHJQKI-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassThiazolidines
Direct ParentThiazolidines
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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
PropertyValueSource
Water Solubility1.05 g/LALOGPS
logP2.56ALOGPS
logP2.35ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)8.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.01 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.05231661259
DarkChem[M-H]-131.68631661259
DeepCCS[M+H]+143.5930932474
DeepCCS[M-H]-141.41830932474
DeepCCS[M-2H]-177.24130932474
DeepCCS[M+Na]+152.27630932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.232859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-PentylthiazolidineCCCCCC1NCCS11818.2Standard polar33892256
(??)-2-PentylthiazolidineCCCCCC1NCCS11295.2Standard non polar33892256
(??)-2-PentylthiazolidineCCCCCC1NCCS11343.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2-Pentylthiazolidine,1TMS,isomer #1CCCCCC1SCCN1[Si](C)(C)C1512.0Semi standard non polar33892256
(±)-2-Pentylthiazolidine,1TMS,isomer #1CCCCCC1SCCN1[Si](C)(C)C1455.5Standard non polar33892256
(±)-2-Pentylthiazolidine,1TBDMS,isomer #1CCCCCC1SCCN1[Si](C)(C)C(C)(C)C1746.6Semi standard non polar33892256
(±)-2-Pentylthiazolidine,1TBDMS,isomer #1CCCCCC1SCCN1[Si](C)(C)C(C)(C)C1670.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Pentylthiazolidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9100000000-6f72c88311408e0ec7042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Pentylthiazolidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Positive-QTOFsplash10-03di-0900000000-1370b8a4690848ce27662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Positive-QTOFsplash10-03di-2900000000-abaf6a272e5ed2ceec8b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Positive-QTOFsplash10-0006-9000000000-b01ad7643f44948e19512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Negative-QTOFsplash10-0a59-1900000000-93598849fd80bcf39c322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Negative-QTOFsplash10-0a59-9400000000-08da72a7c2264a8586472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Negative-QTOFsplash10-053r-9200000000-0536755d390c3ef75c0f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Positive-QTOFsplash10-03di-0900000000-ef6b333a0c19bd3d15572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Positive-QTOFsplash10-052f-9200000000-686705bebd8580d68fd92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Positive-QTOFsplash10-0006-9000000000-52c0659fd22b715781622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 10V, Negative-QTOFsplash10-0a4i-0900000000-0453e44433c1f6c2d0702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 20V, Negative-QTOFsplash10-0a4i-1900000000-86581d185a24d225af042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Pentylthiazolidine 40V, Negative-QTOFsplash10-0kmr-9200000000-40af409f9b68eb7843e92021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB019744
KNApSAcK IDNot Available
Chemspider ID189545
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound218690
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .