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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:41:28 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0257032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quinalizarin

Description

Quinalizarin, also known as alizarinbordeaux, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review a significant number of articles have been published on Quinalizarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinalizarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinalizarin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

TXQ
  Mrv0541 02241214142D          

 20 22  0  0  0  0            999 V2000
    0.1118    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257032

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

> <INCHI_KEY>
VBHKTXLEJZIDJF-UHFFFAOYSA-N

> <FORMULA>
C14H8O6

> <MOLECULAR_WEIGHT>
272.2097

> <EXACT_MASS>
272.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07322351332965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.6544447879999997

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.65925665029613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.49582460129511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370155036847184

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
69.07460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinalizarin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TXQ                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.209   3.214   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.209   1.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.542   0.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.876   1.674   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.876   3.214   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.210   0.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.210  -0.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.876  -1.406   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.876  -2.946   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.542  -0.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.209  -1.406   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.209  -2.946   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.125   0.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.125  -0.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.459   1.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.792   0.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.792  -0.636   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.126  -1.406   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.459  -1.406   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.459  -2.946   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    3    8   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13    2   14   15                                                  
CONECT   14   11   13   19                                                  
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   14   17   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0257032
HETATM    1  O1  UNL     1      -0.556  -2.702  -0.748  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.419  -1.501  -0.418  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.960  -0.998  -0.253  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.063  -1.796  -0.449  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.338  -1.245  -0.273  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.526   0.069   0.089  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.792   0.625   0.266  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.402   0.853   0.280  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.577   2.173   0.644  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.147   0.309   0.107  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.039   1.152   0.314  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.205   2.333   0.641  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.401   0.695   0.162  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.473   1.515   0.364  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.356   2.830   0.725  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.773   1.015   0.202  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.959  -0.270  -0.152  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.869  -1.140  -0.368  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.126  -2.426  -0.724  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.591  -0.650  -0.209  1.00  0.00           C  
HETATM   21  H1  UNL     1       1.940  -2.820  -0.731  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.189  -1.870  -0.427  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.618   0.077   0.133  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.466   2.589   0.775  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.583   3.355   0.884  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.586   1.693   0.371  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.947  -0.714  -0.293  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.544  -3.154  -0.911  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   10
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    7   23
CONECT    8    9   10   10
CONECT    9   24
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   25
CONECT   16   17   17   26
CONECT   17   18   27
CONECT   18   19   20   20
CONECT   19   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,5,8-Tetrahydroxy-9,10-anthracenedione	ChEBI
1,2,5,8-Tetrahydroxy-9,10-anthraquinone	ChEBI
1,2,5,8-Tetrahydroxyanthra-9,10-quinone	ChEBI
1,2,5,8-Tetrahydroxyanthraquinone	ChEBI
1,4,5,6-Tetrahydroxyanthraquinone	ChEBI
Alizarinbordeaux	ChEBI
Alizarine bordeaux b	ChEBI
Quinalizarine	MeSH
1,2,5,8-Tetrahydroxy anthraquinone	MeSH

Chemical Formula

C₁₄H₈O₆

Average Molecular Weight

272.2097

Monoisotopic Molecular Weight

272.032087988

IUPAC Name

1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

quinalizarin

CAS Registry Number

Not Available

SMILES

OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

InChI Key

VBHKTXLEJZIDJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetrahydroxyanthraquinone (CHEBI:37495 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	2.2	ALOGPS
logP	3.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.07 m³·mol⁻¹	ChemAxon
Polarizability	25.07 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
DeepCCS	[M+H]+	160.896	30932474
DeepCCS	[M-H]-	158.538	30932474
DeepCCS	[M-2H]-	191.592	30932474
DeepCCS	[M+Na]+	166.989	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.5	32859911
AllCCS	[M+NH4]+	162.8	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	158.2	32859911
AllCCS	[M+Na-2H]-	157.4	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
quinalizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O	3860.5	Standard polar	33892256
quinalizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O	2425.3	Standard non polar	33892256
quinalizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O	2499.5	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 - Quinalizarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-0690000000-0bb36691954901bfb492	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quinalizarin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	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 - Quinalizarin 10V, Positive-QTOF	splash10-00di-0090000000-c49cc24e02ed833c9baf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalizarin 20V, Positive-QTOF	splash10-059i-0690000000-0800496762c6a4202607	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalizarin 40V, Positive-QTOF	splash10-0a4j-5890000000-7fc133b20c1f281a9959	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalizarin 10V, Negative-QTOF	splash10-00di-0090000000-e453576277602e5af828	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalizarin 20V, Negative-QTOF	splash10-00di-0090000000-6112a13d3f96f37d24c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quinalizarin 40V, Negative-QTOF	splash10-0k9i-3980000000-88fceb164ce25844c141	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08660

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Quinalizarin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

37495

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Quinalizarin (HMDB0257032)

MOL for HMDB0257032 (Quinalizarin)

3D MOL for HMDB0257032 (Quinalizarin)

3D SDF for HMDB0257032 (Quinalizarin)

3D-SDF for HMDB0257032 (Quinalizarin)

PDB for HMDB0257032 (Quinalizarin)

3D PDB for HMDB0257032 (Quinalizarin)

SMILES for HMDB0257032 (Quinalizarin)

INCHI for HMDB0257032 (Quinalizarin)

Structure for HMDB0257032 (Quinalizarin)

3D Structure for HMDB0257032 (Quinalizarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra