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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:24 UTC

Update Date

2022-03-07 02:52:16 UTC

HMDB ID

HMDB0029752

Secondary Accession Numbers

HMDB29752

Metabolite Identification

Common Name

Dantron

Description

Dantron, also known as chrysazin or danthane, belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Dantron has been detected, but not quantified in, green vegetables. This could make dantron a potential biomarker for the consumption of these foods. Dantron is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Dantron.

Structure

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

4816
  Mrv0541 02231217562D          

 18 20  0  0  0  0            999 V2000
    3.6957    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029752

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

> <INCHI_KEY>
QBPFLULOKWLNNW-UHFFFAOYSA-N

> <FORMULA>
C14H8O4

> <MOLECULAR_WEIGHT>
240.2109

> <EXACT_MASS>
240.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.192673494429876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.6115754313333324

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.738104134126353

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090131898008284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4468010869425205

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
65.11280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altan

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4816                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       6.899   2.698   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.899  -3.216   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.484   2.749   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.314   2.749   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.179   0.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.618   0.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.179  -0.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618  -0.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.899   1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.899  -1.738   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.501   1.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.297   1.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.501  -1.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.297  -1.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.840   0.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.957   0.511   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.840  -1.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.957  -1.029   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7    9   11                                                  
CONECT    6    8    9   12                                                  
CONECT    7    5   10   13                                                  
CONECT    8    6   10   14                                                  
CONECT    9    1    5    6                                                  
CONECT   10    2    7    8                                                  
CONECT   11    3    5   15                                                  
CONECT   12    4    6   16                                                  
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15   11   17                                                       
CONECT   16   12   18                                                       
CONECT   17   13   15                                                       
CONECT   18   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0029752
HETATM    1  O1  UNL     1       0.382  -2.891   0.020  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.196  -1.648   0.011  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.391  -0.798   0.029  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.660  -1.382   0.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.742  -0.550   0.071  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.647   0.817   0.063  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.361   1.381   0.037  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.298   2.737   0.030  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.231   0.572   0.020  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.114   1.121  -0.007  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.295   2.348  -0.016  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.309   0.278  -0.025  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.592   0.787  -0.051  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.824   2.112  -0.061  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.725  -0.049  -0.068  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.546  -1.405  -0.059  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.272  -1.929  -0.033  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.152  -1.097  -0.016  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.746  -2.456   0.061  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.731  -1.017   0.091  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.508   1.468   0.076  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.537   3.319   0.013  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.383   2.952  -0.057  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.716   0.385  -0.088  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.407  -2.060  -0.071  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.094  -2.995  -0.025  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   22
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   18
CONECT   13   14   15
CONECT   14   23
CONECT   15   16   16   24
CONECT   16   17   25
CONECT   17   18   18   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,8-Dihydroxy-9,10-anthracenedione	ChEBI
1,8-Dihydroxy-9,10-anthraquinone	ChEBI
1,8-Dihydroxyanthra-9,10-quinone	ChEBI
1,8-Dihydroxyanthrachinon	ChEBI
1,8-Dihydroxyanthraquinone	ChEBI
Danthron	ChEBI
Dantrona	ChEBI
Dantrone	ChEBI
Dantronum	ChEBI
Dioxyanthrachinonum	ChEBI
Chrysazin	Kegg
Pilules vinchy n.f.	Kegg
Danthane	MeSH
Dorbanex	MeSH
Duolax	MeSH
Danthrone	MeSH
1,8-Dihydroanthraquinone	HMDB
1,8-Dihydroxy-9,10-anthracenedione, 9ci	HMDB
1,8-Dihydroxyanthracene-9,10-dione	HMDB
1,8-Dioxyanthraquinone	HMDB
Altan	HMDB
Antrapurol	HMDB
Chrysazine	HMDB
Criasazin	HMDB
Danthron, ban	HMDB
Dantron, inn	HMDB
Diaquone	HMDB
Dorbane	HMDB
Istizin	HMDB
Laxanorm	HMDB
Laxanthreen	HMDB
Laxipur	HMDB
Laxipurin	HMDB
Zwitsalax	HMDB
Dantron	ChEBI

Chemical Formula

C₁₄H₈O₄

Average Molecular Weight

240.2109

Monoisotopic Molecular Weight

240.042258744

IUPAC Name

1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

altan

CAS Registry Number

117-10-2

SMILES

OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

InChI Identifier

InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

InChI Key

QBPFLULOKWLNNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dihydroxyanthraquinone (CHEBI:3682 )
Anthraquinone type (C10312 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029752)
Cell membrane (HMDB: HMDB0029752)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029752)

Source

Exogenous

Exogenous (HMDB: HMDB0029752)

Food

Food (HMDB: HMDB0029752)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0029752)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029752)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 °C	Not Available
Boiling Point	452.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.43 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.570 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	148.272	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000763

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.11 m³·mol⁻¹	ChemAxon
Polarizability	23.19 Å³	ChemAxon
Number of Rings	3	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]+	152.366	31661259
DarkChem	[M-H]-	151.447	31661259
DeepCCS	[M+H]+	153.662	30932474
DeepCCS	[M-H]-	151.267	30932474
DeepCCS	[M-2H]-	184.282	30932474
DeepCCS	[M+Na]+	159.7	30932474
AllCCS	[M+H]+	152.2	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.9	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dantron	OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	3346.6	Standard polar	33892256
Dantron	OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	2121.7	Standard non polar	33892256
Dantron	OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O	2130.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dantron,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	2414.4	Semi standard non polar	33892256
Dantron,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1C2=O	2524.2	Semi standard non polar	33892256
Dantron,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O	2679.3	Semi standard non polar	33892256
Dantron,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=CC=C1C2=O	3026.3	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 - Dantron GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-1690000000-e493908abfb426f6216d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dantron GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-7629000000-370e0237e8f70fd7cfbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dantron 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron LC-ESI-QTOF , negative-QTOF	splash10-000i-0090000000-f33bba4b2a76f616e555	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron LC-ESI-QTOF , negative-QTOF	splash10-000i-0090000000-debf61aa41c5f09488eb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron LC-ESI-QTOF , negative-QTOF	splash10-000i-0090000000-0b90944c9e69d24702c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron LC-ESI-QTOF , negative-QTOF	splash10-03dr-0290000000-b75bbfaef6b643f8b203	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron LC-ESI-QTOF , negative-QTOF	splash10-03e9-0960000000-51a32afa2b48f66fdc1f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 50V, Negative-QTOF	splash10-03e9-0960000000-51a32afa2b48f66fdc1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 40V, Negative-QTOF	splash10-03dr-0290000000-b75bbfaef6b643f8b203	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 20V, Negative-QTOF	splash10-000i-0090000000-debf61aa41c5f09488eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 30V, Negative-QTOF	splash10-000i-0090000000-0b90944c9e69d24702c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 10V, Negative-QTOF	splash10-000i-0090000000-f33bba4b2a76f616e555	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 10V, Negative-QTOF	splash10-000i-0190000000-8bcac768df02def4e1d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 20V, Negative-QTOF	splash10-000i-0190000000-436ab816c978b7ec29f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 40V, Negative-QTOF	splash10-03di-3950000000-861f80d1a5e11116829f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 20V, Positive-QTOF	splash10-001i-9300000000-0de6efe28e3887cc2204	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 10V, Positive-QTOF	splash10-03di-1900000000-2d2065086e55275ebd78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 40V, Positive-QTOF	splash10-001i-9000000000-95ba36cfad8be0f8bd05	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dantron 40V, Positive-QTOF	splash10-03dr-0290000000-95e6cb49e0e58976e358	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 10V, Negative-QTOF	splash10-000i-0090000000-968889b6ae63480b6a0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 20V, Negative-QTOF	splash10-000i-0090000000-968889b6ae63480b6a0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 40V, Negative-QTOF	splash10-000i-3190000000-b113fe59304580347faa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 10V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 20V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 40V, Negative-QTOF	splash10-03di-0690000000-30308c2ec54ad0261d01	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 10V, Positive-QTOF	splash10-0006-0090000000-62d161034c5eb4b42e8d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dantron 20V, Positive-QTOF	splash10-0006-0090000000-0b7c1878d26055d6badc	2016-08-01	Wishart 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

DB04816

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

Dantron

METLIN ID

Not Available

PubChem Compound

2950

PDB ID

CHZ

ChEBI ID

3682

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1150231

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.. .

Enzymes

Enzyme Details

1. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Mikhailova ON, Filipenko ML, Timofeeva OA, Kaledin VI, Guliaeva LF, Liakhovich VV: [mRNA level and cytochrome P450 1A activity in the liver of C57BL mice induced by various xenobiotics]. Biomed Khim. 2003 Jul-Aug;49(4):388-93. [PubMed:14562683 ]

Showing metabocard for Dantron (HMDB0029752)

MOL for HMDB0029752 (Dantron)

3D MOL for HMDB0029752 (Dantron)

3D SDF for HMDB0029752 (Dantron)

3D-SDF for HMDB0029752 (Dantron)

PDB for HMDB0029752 (Dantron)

3D PDB for HMDB0029752 (Dantron)

SMILES for HMDB0029752 (Dantron)

INCHI for HMDB0029752 (Dantron)

Structure for HMDB0029752 (Dantron)

3D Structure for HMDB0029752 (Dantron)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References