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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:08:57 UTC

Update Date

2023-02-21 17:24:10 UTC

HMDB ID

HMDB0034335

Secondary Accession Numbers

HMDB34335

Metabolite Identification

Common Name

Thermophillin

Description

Thermophillin is found in herbs and spices. Thermophillin is isolated from Acorus calamus (sweet flag) Disulfiram produces a sensitivity to alcohol which results in a highly unpleasant reaction when the patient under treatment ingests even small amounts of alcohol. Disulfiram blocks the oxidation of alcohol at the acetaldehyde stage during alcohol metabolism following disulfiram intake, the concentration of acetaldehyde occurring in the blood may be 5 to 10 times higher than that found during metabolism of the same amount of alcohol alone. Accumulation of acetaldehyde in the blood produces a complex of highly unpleasant symptoms referred to hereinafter as the disulfiram-alcohol reaction. This reaction, which is proportional to the dosage of both disulfiram and alcohol, will persist as long as alcohol is being metabolized. Disulfiram does not appear to influence the rate of alcohol elimination from the body. Prolonged administration of disulfiram does not produce toleranc

Structure

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

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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    6    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    7    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    3    5   11                                                  
CONECT    8    4    6   12                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    1    7                                                       
CONECT   12    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,5-Dimethoxy-4-benzoquinone	MeSH
1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane	HMDB
1,1'-Dithiobis(N,N-diethylthio)-formamide	HMDB
1,1'-Dithiobis(N,N-diethylthio-formamide	HMDB
1,1'-Dithiobis(N,N-diethylthioformamide)	HMDB
1,1'-Dithiobis[N,N-diethylthioformamide]	HMDB
2,5-Dimethoxy-1,4-benzoquinone	HMDB
Abstenisil	HMDB
Abstensil	HMDB
Abstinil	HMDB
Abstinyl	HMDB
Accel tet	HMDB
Accel tet-R	HMDB
Alcophobin	HMDB
Alk-aubs	HMDB
Allphar brand OF disulfiram	HMDB
Altana pharma brand OF disulfiram	HMDB
Antab use	HMDB
Antabus	HMDB
Antabuse	HMDB
Antadix	HMDB
Antaenyl	HMDB
Antaethan	HMDB
Antaethyl	HMDB
Antaetil	HMDB
Antalcol	HMDB
Antetan	HMDB
Antethyl	HMDB
Antetil	HMDB
Anteyl	HMDB
Anthethyl	HMDB
Anti-ethyl	HMDB
Antiaethan	HMDB
Anticol	HMDB
Antietanol	HMDB
Antiethanol	HMDB
Antietil	HMDB
Antikol	HMDB
Antivitium	HMDB
Antivitium (spain)	HMDB
Artu brand OF disulfiram	HMDB
Aversan	HMDB
Averzan	HMDB
Bis((diethylamino)thioxomethyl) disulfide	HMDB
Bis((diethylamino)thioxomethyl)disulfide	HMDB
Bis((diethylamino)thioxomethyl)disulphide	HMDB
Bis(diethylthiocarbamoyl) disulfide	HMDB
Bis(diethylthiocarbamoyl)disulphide	HMDB
Bis(diethylthiocarbamyl) disulfide	HMDB
Bis(N,N-diethylthiocarbamoyl) disulfide	HMDB
Bis(N,N-diethylthiocarbamoyl)disulphide	HMDB
Bis-(diethylthiocarbamoyl)disulfide	HMDB
Bis[(diethylamino)thioxomethyl] disulfide	HMDB
Bohm brand OF disulfiram	HMDB
Bonibal	HMDB
Contralin	HMDB
Contrapot	HMDB
Cronetal	HMDB
Dicupral	HMDB
Diethylcarbamothioylsulfanyl diethylaminomethanedithioate	HMDB
Disetil	HMDB
Disulfamide	HMDB
Disulfan	HMDB
Disulfide, bis(diethylthiocarbamoyl)	HMDB
Disulfide, tetraethylthiuram	HMDB
Disulfiram	HMDB
Disulfiram (JP15/usp/inn)	HMDB
Disulfiram (tetraethylthiuram disulfide)	HMDB
Disulfirame	HMDB
Disulfiramo	HMDB
Disulfiramum	HMDB
Disulfirm	HMDB
Disulfuram	HMDB
Disulphuram	HMDB
Dumex brand OF disulfiram	HMDB
Dupont fungicide 4472	HMDB
Ekagom dtet	HMDB
Ekagom teds	HMDB
Ekagom tetds	HMDB
Ephorran	HMDB
Espenal	HMDB
Esperal	HMDB
eta Bus	HMDB
Etabus	HMDB
Ethyl thiram	HMDB
Ethyl thiudad	HMDB
Ethyl thiurad	HMDB
Ethyl tuads	HMDB
Ethyl tuex	HMDB
Ethyldithiourame	HMDB
Ethyldithiurame	HMDB
Exhoran	HMDB
Exhorran	HMDB
HOCA	HMDB
Krotenal	HMDB
N,N,N',n'-tetraethylthiuram disulfide	HMDB
N,N,N',n'-tetraethylthiuram disulphide	HMDB
Nocbin	HMDB
Nocceler	HMDB
Nocceler tet	HMDB
Nocceler tet-g	HMDB
Noxal	HMDB
Odyssey brand OF disulfiram	HMDB
Orphan brand OF disulfiram	HMDB
Refusal	HMDB
ro-Sulfiram	HMDB
ro-Sulfram-500 (usa)	HMDB
Robac tet	HMDB
Sanceler tet	HMDB
Sanceler tet-g	HMDB
Sanofi synthelabo brand OF disulfiram	HMDB
Soxinol tet	HMDB
Stopaethyl	HMDB
Stopethyl	HMDB
Stopety	HMDB
Stopetyl	HMDB
TATD	HMDB
Tenurid	HMDB
Tenutex	HMDB
Tet raethylthiuram	HMDB
TETD	HMDB
Tetidis	HMDB
Tetradin	HMDB
Tetradine	HMDB
Tetraethyl-thioperoxydicarbonic diamide	HMDB
Tetraethyl-thioperoxydicarbonic diamide (((H2N)C(S))2S2)	HMDB
Tetraethyl-thioperoxydicarbonic diamide ((H2N)C(S))2S2	HMDB
Tetraethyl-thioperoxydicarbonic diamide ([(H2N)C(S)]2S2)	HMDB
Tetraethyl-thiuram disulfide	HMDB
Tetraethylthioperoxydicarbonic diamide	HMDB
Tetraethylthioperoxydicarbonic diamide, ((H2N)C(S))2S2	HMDB
Tetraethylthioperoxydicarbonothioic diamide	HMDB
Tetraethylthiram disulfide	HMDB
Tetraethylthiram disulphide	HMDB
Tetraethylthiuram	HMDB
Tetraethylthiuram disulfide	HMDB
Tetraethylthiuram disulphide	HMDB
Tetraethylthiuram sulfide	HMDB
Tetraethylthiuran disulfide	HMDB
Tetraethylthiurium disulfide	HMDB
Tetraetil	HMDB
Teturam	HMDB
Teturamin	HMDB
Thermophyllin	HMDB
Thiocid	HMDB
Thiosan	HMDB
Thioscabin	HMDB
Thireranide	HMDB
Thiuram e	HMDB
Thiuranide	HMDB
Tillram	HMDB
Tiuram	HMDB
TTD	HMDB
TTS	HMDB
Tuads, ethyl	HMDB

Chemical Formula

C₈H₈O₄

Average Molecular Weight

168.1467

Monoisotopic Molecular Weight

168.042258744

IUPAC Name

2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

3117-03-1

SMILES

COC1=CC(=O)C(OC)=CC1=O

InChI Identifier

InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

InChI Key

RMMPZDDLWLALLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Vinylogous ester
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034335)
Cytoplasm (HMDB: HMDB0034335)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034335)

Source

Exogenous

Food

Food (HMDB: HMDB0034335)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0034335)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0034335)

Biological role

Nutrient (HMDB: HMDB0034335)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	87940 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	6.89 g/L	ALOGPS
logP	0.27	ALOGPS
logP	0.21	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.47 m³·mol⁻¹	ChemAxon
Polarizability	15.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.694	31661259
DarkChem	[M-H]-	136.351	31661259
DeepCCS	[M+H]+	132.294	30932474
DeepCCS	[M-H]-	128.465	30932474
DeepCCS	[M-2H]-	165.826	30932474
DeepCCS	[M+Na]+	141.349	30932474
AllCCS	[M+H]+	136.4	32859911
AllCCS	[M+H-H2O]+	132.1	32859911
AllCCS	[M+NH4]+	140.5	32859911
AllCCS	[M+Na]+	141.6	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	136.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thermophillin	COC1=CC(=O)C(OC)=CC1=O	1958.2	Standard polar	33892256
Thermophillin	COC1=CC(=O)C(OC)=CC1=O	1368.6	Standard non polar	33892256
Thermophillin	COC1=CC(=O)C(OC)=CC1=O	1360.0	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 - Thermophillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apu-9800000000-c8a3f9d852866bf4d4b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thermophillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thermophillin 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 - Thermophillin 10V, Positive-QTOF	splash10-014i-0900000000-4a3fba5f0011ea9f9d8b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 20V, Positive-QTOF	splash10-014i-0900000000-d05753c66ba20e3fb5e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 40V, Positive-QTOF	splash10-0a4r-9000000000-a0b510d0bb7d05639321	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 10V, Negative-QTOF	splash10-014i-0900000000-cbb46b5675b53a8d8e5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 20V, Negative-QTOF	splash10-014i-0900000000-9209faee800d5ed69a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 40V, Negative-QTOF	splash10-053r-9300000000-5a50b75ac1afd271f229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 10V, Negative-QTOF	splash10-014i-0900000000-930f9ca2cc854ecca14e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 20V, Negative-QTOF	splash10-014r-0900000000-5d00430d35645813b70d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 40V, Negative-QTOF	splash10-0pb9-9000000000-f02aafeecdfdc9fdf127	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 10V, Positive-QTOF	splash10-014i-0900000000-c786d8eceea8c0b665cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 20V, Positive-QTOF	splash10-05n0-7900000000-38659fd0669fff748e67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thermophillin 40V, Positive-QTOF	splash10-0a4l-9000000000-200fa817584bc784e56d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101405

PDB ID

Not Available

ChEBI ID

4659

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

Tomcik P, Krajcikova M, Bustin D: Determination of pharmaceutical dosage forms via diffusion layer titration at an interdigitated microelectrode array. Talanta. 2001 Dec 24;55(6):1065-70. [PubMed:18968458 ]
Prancheva MG, Krasteva SA, Tufkova SG, Karaivanova TP, Nizamova VV, Iliev YT: Severe hypotension and ischemic stroke after disulfiram-ethanol reaction. Folia Med (Plovdiv). 2010 Jul-Sep;52(3):70-3. [PubMed:21053676 ]
Haley TJ: Disulfiram (tetraethylthioperoxydicarbonic diamide): a reappraisal of its toxicity and therapeutic application. Drug Metab Rev. 1979;9(2):319-35. [PubMed:385275 ]
Seino H, Yoshikawa T, Hidai M, Mizobe Y: Preparation of mononuclear and dinuclear Rh hydrotris(pyrazolyl)borato complexes containing arenethiolato ligands and conversion of the mononuclear complexes into dinuclear Rh-Rh and Rh-Ir complexes with bridging arenethiolato ligands. Dalton Trans. 2004 Nov 7;(21):3593-600. Epub 2004 Sep 29. [PubMed:15510281 ]
Huang CJ, Li Y, Jiang S: Zwitterionic polymer-based platform with two-layer architecture for ultra low fouling and high protein loading. Anal Chem. 2012 Apr 3;84(7):3440-5. doi: 10.1021/ac3003769. Epub 2012 Mar 21. [PubMed:22409836 ]
Kitano H, Kawasaki A, Kawasaki H, Morokoshi S: Resistance of zwitterionic telomers accumulated on metal surfaces against nonspecific adsorption of proteins. J Colloid Interface Sci. 2005 Feb 15;282(2):340-8. [PubMed:15589539 ]
Driscoll WJ, Mueller SA, Eipper BA, Mueller GP: Differential regulation of peptide alpha-amidation by dexamethasone and disulfiram. Mol Pharmacol. 1999 Jun;55(6):1067-76. [PubMed:10347250 ]
Bancos I, Bida JP, Tian D, Bundrick M, John K, Holte MN, Her YF, Evans D, Saenz DT, Poeschla EM, Hook D, Georg G, Maher LJ 3rd: High-throughput screening for growth inhibitors using a yeast model of familial paraganglioma. PLoS One. 2013;8(2):e56827. doi: 10.1371/journal.pone.0056827. Epub 2013 Feb 22. [PubMed:23451094 ]
Cao YC, Wang J: One-pot synthesis of high-quality zinc-blende CdS nanocrystals. J Am Chem Soc. 2004 Nov 10;126(44):14336-7. [PubMed:15521736 ]
Kitano H, Morokoshi S, Ohhori K, Gemmei-Ide M, Yokoyama Y, Ohno K: Accumulation of phenyl boronic acid-carrying telomers on a gold surface. J Colloid Interface Sci. 2004 May 1;273(1):106-14. [PubMed:15051439 ]
Kaminski ZW, Jezewska MM: Involvement of a single thiol group in the conversion of the NAD+-dependent activity of rat liver xanthine oxidoreductase to the O2-dependent activity. Biochem J. 1982 Nov 1;207(2):341-6. [PubMed:6961918 ]
Hu F, Dou W, Wang JJ, Jia FX, Wang JJ: Purification and biochemical characterization of glutathione S-transferases from four field populations of Bactrocera dorsalis (Hendel) (Diptera: Tephritidae). Arch Insect Biochem Physiol. 2011 Dec;78(4):201-15. doi: 10.1002/arch.20453. [PubMed:22105666 ]
Kontani Y, Kawasaki S, Kaneko M, Matsuda K, Sakata SF, Tamaki N: Inhibitory effect of ethanol administration on beta-alanine-2-oxoglutarate aminotransferase (GABA aminotransferase) in disulfiram-pretreated rats. J Nutr Sci Vitaminol (Tokyo). 1998 Feb;44(1):165-76. [PubMed:9591243 ]
BARTONICEK V, TEISINGER J: [EFFECT OF STOPETHYL (TETRAETHYLTHIURAM DISULFIDE) ON TRICHLOROETHYLENE METABOLISM IN MAN]. Prac Lek. 1963 Apr;15:105-8. [PubMed:14093250 ]
Sorensen JA, Andersen O, Nielsen JB: An in vivo study of the gastrointestinal absorption site for zinc chloride in mice. J Trace Elem Med Biol. 1998 Mar;12(1):16-22. [PubMed:9638608 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Thermophillin (HMDB0034335)

MOL for HMDB0034335 (Thermophillin)

3D MOL for HMDB0034335 (Thermophillin)

3D SDF for HMDB0034335 (Thermophillin)

3D-SDF for HMDB0034335 (Thermophillin)

PDB for HMDB0034335 (Thermophillin)

3D PDB for HMDB0034335 (Thermophillin)

SMILES for HMDB0034335 (Thermophillin)

INCHI for HMDB0034335 (Thermophillin)

Structure for HMDB0034335 (Thermophillin)

3D Structure for HMDB0034335 (Thermophillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra