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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:04:14 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036006

Secondary Accession Numbers

HMDB36006

Metabolite Identification

Common Name

Xanthopurpurin

Description

Xanthopurpurin, also known as purpuroxanthin, 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. Xanthopurpurin has been detected, but not quantified in, several different foods, such as herbal tea, black tea, red tea, beverages, and herbs and spices. This could make xanthopurpurin a potential biomarker for the consumption of these foods. Xanthopurpurin 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 Xanthopurpurin.

Structure

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


  Mrv0541 05061308502D          

 18 20  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   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
    0.7145    2.0625    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O

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

> <INCHI_KEY>
WPWWKBNOXTZDQJ-UHFFFAOYSA-N

> <FORMULA>
C14H8O4

> <MOLECULAR_WEIGHT>
240.2109

> <EXACT_MASS>
240.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.3833772785046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.9615754313333325

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.108723011937338

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.428027622095761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.15747920699667

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
65.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purpuro

> <JCHEM_VEBER_RULE>
0

$$$$

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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    7   10                                                       
CONECT    6    7   11                                                       
CONECT    7    5    6   15                                                  
CONECT    8    3    9   13                                                  
CONECT    9    4    8   14                                                  
CONECT   10    5   12   13                                                  
CONECT   11    6   12   16                                                  
CONECT   12   10   11   14                                                  
CONECT   13    8   10   17                                                  
CONECT   14    9   12   18                                                  
CONECT   15    7                                                            
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0036006
HETATM    1  O1  UNL     1      -0.433  -2.680   0.096  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.383  -1.425   0.044  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.611  -0.640   0.089  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.861  -1.219   0.190  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.017  -0.452   0.232  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.949   0.929   0.174  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.687   1.483   0.074  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.539   0.735   0.031  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.198   1.343  -0.076  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.175   2.585  -0.126  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.031   0.561  -0.122  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.278   1.121  -0.222  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.469   2.464  -0.286  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.433   0.314  -0.262  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.344  -1.047  -0.203  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.509  -1.819  -0.246  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.090  -1.601  -0.104  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.943  -0.826  -0.062  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.941  -2.308   0.237  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.008  -0.888   0.311  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.844   1.548   0.206  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.608   2.558   0.027  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.834   3.187  -0.274  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.417   0.771  -0.341  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.924  -2.019   0.669  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.982  -2.677  -0.055  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
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   18
CONECT   12   13   14
CONECT   13   23
CONECT   14   15   15   24
CONECT   15   16   17
CONECT   16   25
CONECT   17   18   18   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxy-9,10-anthracenedione	ChEBI
1,3-Dihydroxy-9,10-anthraquinone	ChEBI
1,3-Dihydroxyanthraquinone	ChEBI
Purpuroxanthin	ChEBI
Purpuroxanthine	ChEBI
1,3-Dihydroxy-9,10-anthracenedione, 9ci	HMDB
1,3-Dihydroxy-anthraquinone	HMDB
1,3-Dihydroxyanthracene-9,10-dione	HMDB
2-(Methoxymethyl)-1,3-dihydroxyanthraquinone	HMDB
9,10-Anthracenedione, 1,3-dihydroxy- (9ci)	HMDB
Lucidin omega-methyl ether	HMDB
Purpuro	HMDB
Purpuroxathin	HMDB
Purpuroxathine	HMDB
Xanthopurpin	HMDB

Chemical Formula

C₁₄H₈O₄

Average Molecular Weight

240.2109

Monoisotopic Molecular Weight

240.042258744

IUPAC Name

1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione

Traditional Name

purpuro

CAS Registry Number

518-83-2

SMILES

OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

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

InChI Key

WPWWKBNOXTZDQJ-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:37502 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036006)

Cellular substructure

Membrane (HMDB: HMDB0036006)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036006)

Source

Exogenous

Food

Food (HMDB: HMDB0036006)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0036006)

Not Available

Nutrient (HMDB: HMDB0036006)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	268 - 270 °C	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
Water Solubility	0.24 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.96	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-4.2	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	23.38 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]+	154.281	31661259
DarkChem	[M-H]-	153.54	31661259
DeepCCS	[M+H]+	150.644	30932474
DeepCCS	[M-H]-	148.248	30932474
DeepCCS	[M-2H]-	181.376	30932474
DeepCCS	[M+Na]+	156.556	30932474
AllCCS	[M+H]+	152.3	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.1	32859911
AllCCS	[M-H]-	153.2	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthopurpurin	OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O	3393.8	Standard polar	33892256
Xanthopurpurin	OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O	2146.7	Standard non polar	33892256
Xanthopurpurin	OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O	2498.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthopurpurin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	2511.4	Semi standard non polar	33892256
Xanthopurpurin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C1=CC=CC=C1C2=O	2433.1	Semi standard non polar	33892256
Xanthopurpurin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	2535.5	Semi standard non polar	33892256
Xanthopurpurin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	2774.8	Semi standard non polar	33892256
Xanthopurpurin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C1=CC=CC=C1C2=O	2703.6	Semi standard non polar	33892256
Xanthopurpurin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1	3029.1	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 - Xanthopurpurin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-1980000000-5567e2b30036f66ce1e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthopurpurin GC-MS (2 TMS) - 70eV, Positive	splash10-02mi-5279000000-233f483632f78e0bb972	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthopurpurin 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 - Xanthopurpurin LC-ESI-QFT , negative-QTOF	splash10-000i-0190000000-f0cb95627113225597cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthopurpurin 35V, Negative-QTOF	splash10-000i-0090000000-ead5dabaebc2e7aa8e8d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 10V, Positive-QTOF	splash10-0006-0090000000-371f0b8b1a8f6c68dc7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 20V, Positive-QTOF	splash10-0006-0190000000-88ab080fba1d74a0a9f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 40V, Positive-QTOF	splash10-0pb9-6930000000-5608b6b548ed514bb004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 10V, Negative-QTOF	splash10-000i-0090000000-a48f5c40958d95d8ebee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 20V, Negative-QTOF	splash10-000i-0090000000-7b0562276000db1fd522	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 40V, Negative-QTOF	splash10-0a4s-1940000000-55b7c66a281357c90902	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 10V, Positive-QTOF	splash10-0006-0090000000-8c788adea9f79f33ff40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 20V, Positive-QTOF	splash10-0006-0090000000-8c788adea9f79f33ff40	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 40V, Positive-QTOF	splash10-000i-4900000000-78e1972c7412716d13ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 10V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 20V, Negative-QTOF	splash10-000i-0090000000-ffc6344f48ef3652df86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthopurpurin 40V, Negative-QTOF	splash10-0002-1920000000-2e73192d36c9f3aec40b	2021-09-25	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

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

196978

PDB ID

Not Available

ChEBI ID

37502

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Xanthopurpurin (HMDB0036006)

MOL for HMDB0036006 (Xanthopurpurin)

3D MOL for HMDB0036006 (Xanthopurpurin)

3D SDF for HMDB0036006 (Xanthopurpurin)

3D-SDF for HMDB0036006 (Xanthopurpurin)

PDB for HMDB0036006 (Xanthopurpurin)

3D PDB for HMDB0036006 (Xanthopurpurin)

SMILES for HMDB0036006 (Xanthopurpurin)

INCHI for HMDB0036006 (Xanthopurpurin)

Structure for HMDB0036006 (Xanthopurpurin)

3D Structure for HMDB0036006 (Xanthopurpurin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra