Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:33 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029463

Secondary Accession Numbers

HMDB29463

Metabolite Identification

Common Name

Gentisein

Description

Gentisein, also known as xanthone deriv, belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Gentisein 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 Gentisein.

Structure

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


  Mrv1652309272007462D          

 18 20  0  0  0  0            999 V2000
 9998.4172 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5576 9998.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8457 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.274810000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.845610000.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8456 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.987110000.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9999.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9998.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9869 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.416710000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9998.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8  4  1  0  0  0  0
  6  3  1  0  0  0  0
 11  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
  1 16  2  0  0  0  0
  5 18  2  0  0  0  0
 17  6  2  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029463

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H

> <INCHI_KEY>
JJUNZBRHHGLJQW-UHFFFAOYSA-N

> <FORMULA>
C13H8O5

> <MOLECULAR_WEIGHT>
244.1996

> <EXACT_MASS>
244.037173366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.275785811154552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.698944255333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.835478073238868

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.535861389223747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.759855982144859

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
62.759000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentisein

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.7128662.094   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8658.3748663.634   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.3798662.094   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8669.0468666.714   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8666.3788666.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.3788663.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.7128664.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.7128665.944   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.0438666.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8659.7098665.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.7098664.404   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.0428663.634   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8663.7118666.714   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8662.3788665.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.3788664.404   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.7118663.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.0458664.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.0458665.944   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   11                                                            
CONECT    3    6                                                            
CONECT    4    8                                                            
CONECT    5    8   18                                                       
CONECT    6    7    3   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    5    4                                                  
CONECT    9   10   14                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    2                                                  
CONECT   12   11   15                                                       
CONECT   13   14   18                                                       
CONECT   14   15   13    9                                                  
CONECT   15   14   16   12                                                  
CONECT   16   15   17    1                                                  
CONECT   17   16   18    6                                                  
CONECT   18   17   13    5                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0029463
HETATM    1  O1  UNL     1       0.342   2.427   0.142  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.157   1.191   0.132  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.277   0.379   0.135  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.549   0.908   0.150  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.688   0.144   0.154  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.975   0.690   0.169  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.506  -1.225   0.142  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.256  -1.789   0.127  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.113  -0.988   0.124  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.083  -1.514   0.110  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.145  -0.752   0.106  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.413  -1.348   0.091  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.556  -0.593   0.087  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.775  -1.257   0.072  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.514   0.769   0.098  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.253   1.398   0.113  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.242   2.746   0.123  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.103   0.644   0.117  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.643   1.995   0.159  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.396   0.873  -0.728  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.381  -1.883   0.145  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.125  -2.868   0.118  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.497  -2.422   0.083  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.877  -2.249   0.064  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.428   1.341   0.094  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.524   3.383   0.134  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    7    7
CONECT    6   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   23
CONECT   13   14   15   15
CONECT   14   24
CONECT   15   16   25
CONECT   16   17   18   18
CONECT   17   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,7-Trihydroxyxanthone	ChEBI
1,3,7-Trihydroxy-9H-xanthen-9-one	HMDB
1,3,7-Trihydroxy-9H-xanthen-9-one, 9ci	HMDB
1,3,7-Trihydroxy-xanthen-9-one	HMDB
Xanthone deriv	HMDB
1,3,7-Trihydroxy-xanthone	HMDB

Chemical Formula

C₁₃H₈O₅

Average Molecular Weight

244.1996

Monoisotopic Molecular Weight

244.037173366

IUPAC Name

1,3,7-trihydroxy-9H-xanthen-9-one

Traditional Name

gentisein

CAS Registry Number

529-49-7

SMILES

OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H

InChI Key

JJUNZBRHHGLJQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyphenol (CHEBI:5323 )
xanthones (CHEBI:5323 )
xanthenes (C10065 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029463)
Cytoplasm (HMDB: HMDB0029463)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029463)

Source

Endogenous

Endogenous (HMDB: HMDB0029463)

Plant

Plant (HMDB: HMDB0029463)

Exogenous

Food

Food (HMDB: HMDB0029463)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	321 - 323 °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	0.53 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	62.76 m³·mol⁻¹	ChemAxon
Polarizability	23.28 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]+	156.114	31661259
DarkChem	[M-H]-	154.403	31661259
DeepCCS	[M+H]+	156.045	30932474
DeepCCS	[M-H]-	153.687	30932474
DeepCCS	[M-2H]-	186.748	30932474
DeepCCS	[M+Na]+	162.138	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	156.9	32859911
AllCCS	[M+Na]+	158.0	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gentisein	OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1	4288.5	Standard polar	33892256
Gentisein	OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1	2571.5	Standard non polar	33892256
Gentisein	OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1	2698.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gentisein,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1	2809.4	Semi standard non polar	33892256
Gentisein,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1	2788.5	Semi standard non polar	33892256
Gentisein,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C1=CC(O)=CC=C1O2	2755.8	Semi standard non polar	33892256
Gentisein,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C)=CC=C3OC2=C1	2842.1	Semi standard non polar	33892256
Gentisein,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2=C1	2795.8	Semi standard non polar	33892256
Gentisein,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O)=CC=C3OC2=C1	2813.2	Semi standard non polar	33892256
Gentisein,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C)=CC=C3OC2=C1	2857.3	Semi standard non polar	33892256
Gentisein,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1	3036.5	Semi standard non polar	33892256
Gentisein,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1	3041.6	Semi standard non polar	33892256
Gentisein,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C1=CC(O)=CC=C1O2	3015.1	Semi standard non polar	33892256
Gentisein,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3OC2=C1	3292.4	Semi standard non polar	33892256
Gentisein,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1	3247.7	Semi standard non polar	33892256
Gentisein,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O)=CC=C3OC2=C1	3284.7	Semi standard non polar	33892256
Gentisein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3OC2=C1	3541.4	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 - Gentisein GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr6-0390000000-b08cd65092c7da190655	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentisein GC-MS (3 TMS) - 70eV, Positive	splash10-00ds-6209400000-15b97fd8747668fc1538	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gentisein 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 - Gentisein 10V, Positive-QTOF	splash10-0002-0090000000-c0438723fffbec08dc29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 20V, Positive-QTOF	splash10-0002-0090000000-eadef615280a124da677	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 40V, Positive-QTOF	splash10-004i-2490000000-7249d7b2ec50b9e7de69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 10V, Negative-QTOF	splash10-0006-0090000000-32e1f65672dbbc366f46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 20V, Negative-QTOF	splash10-0006-0090000000-bfc86c5529e7480203af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 40V, Negative-QTOF	splash10-0frf-3590000000-21fea4ab2dc19a33c18f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 10V, Negative-QTOF	splash10-0006-0090000000-9b916dc13378b5552663	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 20V, Negative-QTOF	splash10-0006-0090000000-9b916dc13378b5552663	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 40V, Negative-QTOF	splash10-0zfr-4890000000-f33161dcb8704bab6515	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 10V, Positive-QTOF	splash10-0002-0090000000-375ead9ffd42ab31b405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 20V, Positive-QTOF	splash10-0002-0090000000-375ead9ffd42ab31b405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gentisein 40V, Positive-QTOF	splash10-014i-3980000000-37e149a1e400513096be	2021-09-25	Wishart 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

5281635

PDB ID

Not Available

ChEBI ID

5323

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 Gentisein (HMDB0029463)

MOL for HMDB0029463 (Gentisein)

3D MOL for HMDB0029463 (Gentisein)

3D SDF for HMDB0029463 (Gentisein)

3D-SDF for HMDB0029463 (Gentisein)

PDB for HMDB0029463 (Gentisein)

3D PDB for HMDB0029463 (Gentisein)

SMILES for HMDB0029463 (Gentisein)

INCHI for HMDB0029463 (Gentisein)

Structure for HMDB0029463 (Gentisein)

3D Structure for HMDB0029463 (Gentisein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra