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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:50 UTC

Update Date

2021-09-26 22:58:16 UTC

HMDB ID

HMDB0248144

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alizarin

Description

Alizarin, also known as alizarin red or Az, 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. Alizarin 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 Alizarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alizarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alizarin 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

  Mrv1533004241519232D          

 18 20  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248144

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RGCKGOZRHPZPFP-UHFFFAOYSA-N

> <FORMULA>
C14H8O4

> <MOLECULAR_WEIGHT>
240.214

> <EXACT_MASS>
240.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.328285630659188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.9615754313333325

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.202742235593407

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.499096502024287

> <JCHEM_PKA_STRONGEST_BASIC>
-5.974791359694657

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
65.11280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alizarin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9                                                       
CONECT   17   14                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0248144
HETATM    1  O1  UNL     1      -0.927   2.762  -0.101  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.655   1.536  -0.102  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.720   0.547  -0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.058   0.889  -0.041  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.057  -0.066  -0.013  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.735  -1.407  -0.015  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.391  -1.752  -0.047  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.387  -0.796  -0.075  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.022  -1.171  -0.108  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.270  -2.393  -0.109  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.098  -0.200  -0.138  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.756   1.155  -0.135  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.739   2.119  -0.163  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.032   1.704  -0.193  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.414   0.388  -0.197  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.749   0.041  -0.228  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.413  -0.603  -0.169  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.843  -1.886  -0.174  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.327   1.932  -0.039  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.114   0.177   0.012  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.497  -2.186   0.007  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.117  -2.800  -0.049  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.427   3.154  -0.160  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.803   2.487  -0.215  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.056  -0.911  -0.232  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.362  -2.719  -0.159  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   17   17
CONECT   16   25
CONECT   17   18
CONECT   18   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Anthraquinonediol	ChEBI
1,2-Dihydroxy-9,10-anthraquinone	ChEBI
1,2-Dihydroxyanthra-9,10-quinone	ChEBI
1,2-Dihydroxyanthraquinone	ChEBI
Alizarin b	ChEBI
Alizarin red	ChEBI
Az	ChEBI
C.I. 58000	ChEBI
Dihydroxy-9,10-anthracenedione	ChEBI
Dihydroxyanthraquinone	ChEBI
Mordant red 11	ChEBI
Pigment red 83	ChEBI
Turkey red	ChEBI
Alizarine	HMDB

Chemical Formula

C₁₄H₈O₄

Average Molecular Weight

240.214

Monoisotopic Molecular Weight

240.042258738

IUPAC Name

1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

alizarin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

RGCKGOZRHPZPFP-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dihydroxyanthraquinone (CHEBI:16866 )
Anthraquinone type (C01474 )
a small molecule (ALIZARIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.03	ALOGPS
logP	2.96	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-6	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	23.33 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]+	153.706	30932474
DeepCCS	[M-H]-	151.31	30932474
DeepCCS	[M-2H]-	184.385	30932474
DeepCCS	[M+Na]+	159.649	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.5	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.4	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O	3345.1	Standard polar	33892256
Alizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O	2206.2	Standard non polar	33892256
Alizarin	OC1=C(O)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O	2403.3	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 - Alizarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-0690000000-80a87c0c266307f6a3db	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alizarin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 35V, Negative-QTOF	splash10-000i-0090000000-a13edc68da0469d9a585	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 10V, Negative-QTOF	splash10-000i-0290000000-9a7be129e70f277530d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 20V, Negative-QTOF	splash10-000i-0290000000-ac4df11c5e3ccdbd6771	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 35V, Negative-QTOF	splash10-000i-0090000000-9f0abc04c948c3b0bf15	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 40V, Negative-QTOF	splash10-03di-0890000000-9d29746b8cec88a717e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 40V, Positive-QTOF	splash10-004i-0900000000-af9c6be9864c111515b0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 20V, Positive-QTOF	splash10-0006-0980000000-da2637905a1280746099	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alizarin 10V, Positive-QTOF	splash10-0006-0790000000-4a1cf7ad94370666ff5f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 10V, Negative-QTOF	splash10-000i-0090000000-a2f666ff7db73d22d0ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 20V, Negative-QTOF	splash10-000i-0090000000-697c72cc8f95edcc45dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 40V, Negative-QTOF	splash10-0a5i-2940000000-250411d89e3ab5eab95a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 10V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 20V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 40V, Negative-QTOF	splash10-001i-0920000000-be1440062c576addc535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 10V, Positive-QTOF	splash10-0006-0090000000-ed2dff1a72ec211ca300	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 20V, Positive-QTOF	splash10-0006-0590000000-4534979944e608528f98	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 40V, Positive-QTOF	splash10-107i-5930000000-a9f254df85164444e7ac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 10V, Positive-QTOF	splash10-0006-0090000000-8c788adea9f79f33ff40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 20V, Positive-QTOF	splash10-0006-0090000000-8c788adea9f79f33ff40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alizarin 40V, Positive-QTOF	splash10-1159-5960000000-141a3df76daddcfe388e	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Alizarin

METLIN ID

Not Available

PubChem Compound

6293

PDB ID

Not Available

ChEBI ID

16866

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1576981

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 Alizarin (HMDB0248144)

MOL for HMDB0248144 (Alizarin)

3D MOL for HMDB0248144 (Alizarin)

3D SDF for HMDB0248144 (Alizarin)

3D-SDF for HMDB0248144 (Alizarin)

PDB for HMDB0248144 (Alizarin)

3D PDB for HMDB0248144 (Alizarin)

SMILES for HMDB0248144 (Alizarin)

INCHI for HMDB0248144 (Alizarin)

Structure for HMDB0248144 (Alizarin)

3D Structure for HMDB0248144 (Alizarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra