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Showing metabocard for Dihydro-5-methyl-2(3H)-thiophenone (HMDB0040150)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:41 UTC
Update Date2023-02-21 17:27:46 UTC
HMDB IDHMDB0040150
Secondary Accession Numbers
  • HMDB40150
Metabolite Identification
Common NameDihydro-5-methyl-2(3H)-thiophenone
DescriptionDihydro-5-methyl-2(3H)-thiophenone belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Based on a literature review very few articles have been published on Dihydro-5-methyl-2(3H)-thiophenone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)


  Mrv0541 05061311392D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

HMDB0040150
     RDKit          3D
Dihydro-5-methyl-2(3H)-thiophenone
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0670   -0.1588    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.4380    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.1626   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.0076   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.0267    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.0670    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.0217    1.7626 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.8940    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -0.6134   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    0.6522    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.5495    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.2327   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.3189   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.8933   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.8701   -0.9504 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  2  0
  5  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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3D SDF for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)


  Mrv0541 05061311392D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040150

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

> <INCHI_KEY>
BNHNVGAUODLKKT-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.040085819708063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiolan-2-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.1131999086666664

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0633947121943885

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.121000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

HMDB0040150
     RDKit          3D
Dihydro-5-methyl-2(3H)-thiophenone
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0670   -0.1588    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.4380    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.1626   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.0076   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.0267    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.0670    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.0217    1.7626 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.8940    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -0.6134   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    0.6522    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.5495    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.2327   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.3189   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    0.8933   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.8701   -0.9504 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  2  0
  5  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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PDB for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

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      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    1    2    7                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

COMPND    HMDB0040150
HETATM    1  C1  UNL     1       2.067  -0.159   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.689   0.438   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.151  -0.163  -0.785  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.589   0.008  -0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.859   0.027   0.920  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.916   0.067   1.477  1.00  0.00           O  
HETATM    7  S1  UNL     1      -0.289  -0.022   1.763  1.00  0.00           S  
HETATM    8  H1  UNL     1       2.189  -0.894   1.152  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.277  -0.613  -0.665  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.816   0.652   0.455  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.696   1.549   0.268  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.117  -1.233  -0.905  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.091   0.319  -1.773  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.993   0.893  -1.063  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.143  -0.870  -0.950  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    7   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    6    7
END
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SMILES for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

CC1CCC(=O)S1
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INCHI for HMDB0040150 (Dihydro-5-methyl-2(3H)-thiophenone)

InChI=1S/C5H8OS/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Mercaptopentanoic acid g-lactoneHMDB
5-Methyl-g-thiobutyrolactoneHMDB
Chemical FormulaC5H8OS
Average Molecular Weight116.181
Monoisotopic Molecular Weight116.029585568
IUPAC Name5-methylthiolan-2-one
Traditional Name5-methylthiolan-2-one
CAS Registry Number5650-74-8
SMILES
CC1CCC(=O)S1
InChI Identifier
InChI=1S/C5H8OS/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
InChI KeyBNHNVGAUODLKKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiolanes
Sub ClassNot Available
Direct ParentThiolanes
Alternative Parents
Substituents
  • Carbothioic s-lactone
  • Thiolane
  • Thiolactone
  • Thiocarboxylic acid ester
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility13940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.6 g/LALOGPS
logP1.37ALOGPS
logP1.11ChemAxon
logS-0.93ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.12 m³·mol⁻¹ChemAxon
Polarizability12.04 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]+123.32431661259
DarkChem[M-H]-117.69131661259
DeepCCS[M+H]+127.19930932474
DeepCCS[M-H]-125.30330932474
DeepCCS[M-2H]-160.87430932474
DeepCCS[M+Na]+135.28130932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.332859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-134.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-5-methyl-2(3H)-thiophenoneCC1CCC(=O)S11559.6Standard polar33892256
Dihydro-5-methyl-2(3H)-thiophenoneCC1CCC(=O)S1929.5Standard non polar33892256
Dihydro-5-methyl-2(3H)-thiophenoneCC1CCC(=O)S11016.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adi-9100000000-45dcdb7ea9036a68981a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 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 - Dihydro-5-methyl-2(3H)-thiophenone 10V, Positive-QTOFsplash10-014i-3900000000-6a1329c6855a1ebe330b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Positive-QTOFsplash10-000i-9100000000-1df553e6c3b2f07c3e122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Positive-QTOFsplash10-0a4i-9000000000-eba0fa7f5cb9331342c82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Negative-QTOFsplash10-014i-1900000000-e984af54186528eec6f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Negative-QTOFsplash10-014j-9500000000-0cb4cfe10ceaaaff8f0c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Negative-QTOFsplash10-0079-9000000000-bbb80a0030300f9c21742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Positive-QTOFsplash10-014i-9500000000-5c88a128532ca165fc772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Positive-QTOFsplash10-0a4i-9100000000-893167c51f75b75e84832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Positive-QTOFsplash10-0a4r-9000000000-40c2e4d56d88f78c37fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 10V, Negative-QTOFsplash10-014i-0900000000-b99afb65e6dec5b2878c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 20V, Negative-QTOFsplash10-001i-9200000000-8e62f73a4ec2b3cedcf72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-methyl-2(3H)-thiophenone 40V, Negative-QTOFsplash10-0kv0-9100000000-4c21fb1927f6746eae082021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB019848
KNApSAcK IDNot Available
Chemspider ID462006
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound530400
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1882141
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.. .