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 17:31:46 UTC

Update Date

2023-02-21 17:18:56 UTC

HMDB ID

HMDB0029645

Secondary Accession Numbers

HMDB29645

Metabolite Identification

Common Name

Xanthoxylin

Description

Xanthoxylin, also known as brevifolin, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Xanthoxylin is a borneol and camphor tasting compound. Xanthoxylin has been detected, but not quantified in, several different foods, such as fats and oils, german camomiles (Matricaria recutita), herbs and spices, pomegranates (Punica granatum), and sweet oranges (Citrus sinensis). This could make xanthoxylin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xanthoxylin.

Structure

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


  Mrv0541 02241216412D          

 14 14  0  0  0  0            999 V2000
   -1.0720    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.0615    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029645

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C(C)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

> <INCHI_KEY>
FBUBVLUPUDBFME-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.707180167990757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5619854816666665

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.172170299434587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.130251649217557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7086226768036896

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
51.368100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoxylin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.001   3.848   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.667   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   3.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.332   1.539   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.998   1.539   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.332   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.667  -3.079   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001  -3.848   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   11                                                  
CONECT   10    5                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-4,6-dimethoxyacetophenone	MeSH
Brevifolin	MeSH
Xanthoxyline	MeSH
1-(2-Hydroxy-4,6-dimethoxyphenyl)-ethanone	HMDB
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one	HMDB
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone	HMDB
1-Acetyl-2-hydroxy-4,6-dimethoxybenzene	HMDB
2'-Hydroxy-4',6'-dimethoxy-acetophenone	HMDB
2'-Hydroxy-4',6'-dimethoxyacetophenone	HMDB
2,4-Di-O-methylphloroacetophenone	HMDB
2-Hydroxy-4, 6-dimethoxyacetophenone	HMDB
2-Hydroxyl-4,6-dimethoxy-acetophenone	HMDB
4, 6-Dimethoxy-2-hydroxyacetophenone	HMDB
4,6-Dimethoxy-2-hydroxyacetophenone	HMDB
6-Methoxypaeonol	HMDB
Acetophenone der.	HMDB
Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8ci)	HMDB
Brevifolin (zanthoxylum)	HMDB
Phloracetophenone dimethyl ether	HMDB
Phloroacetophenone 2,4-dimethyl ether	HMDB

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

Traditional Name

xanthoxylin

CAS Registry Number

90-24-4

SMILES

COC1=CC(O)=C(C(C)=O)C(OC)=C1

InChI Identifier

InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

InChI Key

FBUBVLUPUDBFME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Acetophenone
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carboxylic ester (CHEBI:10070 )

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0029645)
Cytoplasm (HMDB: HMDB0029645)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029645)

Source

Endogenous

Endogenous (HMDB: HMDB0029645)

Plant

Plant (HMDB: HMDB0029645)

Exogenous

Food

Food (HMDB: HMDB0029645)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0029645)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 - 88 °C	Not Available
Boiling Point	355.06 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2627 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.933 (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	135.867	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001350

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.46 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.56	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.37 m³·mol⁻¹	ChemAxon
Polarizability	19.71 Å³	ChemAxon
Number of Rings	1	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]+	144.143	31661259
DarkChem	[M-H]-	143.669	31661259
DeepCCS	[M+H]+	144.228	30932474
DeepCCS	[M-H]-	141.833	30932474
DeepCCS	[M-2H]-	176.123	30932474
DeepCCS	[M+Na]+	150.765	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.58 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0485 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1913.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	350.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	452.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	577.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	114.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	996.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1161.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	75.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthoxylin	COC1=CC(O)=C(C(C)=O)C(OC)=C1	2432.0	Standard polar	33892256
Xanthoxylin	COC1=CC(O)=C(C(C)=O)C(OC)=C1	1600.1	Standard non polar	33892256
Xanthoxylin	COC1=CC(O)=C(C(C)=O)C(OC)=C1	1650.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthoxylin,1TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(O[Si](C)(C)C)=C1	1722.2	Semi standard non polar	33892256
Xanthoxylin,1TBDMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1	1969.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Xanthoxylin EI-B (Non-derivatized)	splash10-001i-2900000000-7f4577d7995fbddd577f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Xanthoxylin EI-B (Non-derivatized)	splash10-001i-0900000000-3cd64b53df7c93b840ad	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Xanthoxylin EI-B (Non-derivatized)	splash10-001i-2900000000-7f4577d7995fbddd577f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Xanthoxylin EI-B (Non-derivatized)	splash10-001i-0900000000-3cd64b53df7c93b840ad	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2900000000-7f3dc4cd71234f173a0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylin GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-7490000000-7f3ba8e004b9854018cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoxylin 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 - Xanthoxylin LC-ESI-qTof , Positive-QTOF	splash10-0ik9-1497100000-bce3b539553244813746	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin , positive-QTOF	splash10-0gba-3900000000-3016175ddc355d5ca94e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 40V, Negative-QTOF	splash10-01p9-0900000000-43bfa0bde3b4f442ecdc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 20V, Negative-QTOF	splash10-03di-0900000000-22166f1027bf3e06de04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 10V, Negative-QTOF	splash10-03di-0900000000-568f7cd67cd1fc802fd4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 40V, Positive-QTOF	splash10-0lk9-0900000000-5a2b415f82cac4381e39	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 10V, Positive-QTOF	splash10-002b-0900000000-a965b10d2d3aad048c6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xanthoxylin 20V, Positive-QTOF	splash10-0ufr-0900000000-4f70cdfc7d4f2a990f84	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 10V, Positive-QTOF	splash10-0002-0900000000-db6a23774c46b4a95353	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 20V, Positive-QTOF	splash10-0002-0900000000-ef5b20a480a33ea141b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 40V, Positive-QTOF	splash10-0002-2900000000-2de8c0fec8d00685e7f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 10V, Negative-QTOF	splash10-0002-0900000000-41dccc88b05c10fc0199	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 20V, Negative-QTOF	splash10-0udj-1900000000-942e591bf3dc0f2bb351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 40V, Negative-QTOF	splash10-0592-6900000000-a42426d4ccaaf03e24ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 10V, Positive-QTOF	splash10-0002-0900000000-43e8b5890016d7697537	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 20V, Positive-QTOF	splash10-002b-0900000000-58ec00da7265801de99e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 40V, Positive-QTOF	splash10-001u-9500000000-39958fd208cc560c3c1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 10V, Negative-QTOF	splash10-0002-0900000000-3fa6590d885bd1307480	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 20V, Negative-QTOF	splash10-0002-0900000000-7338902de2bb9e734714	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoxylin 40V, Negative-QTOF	splash10-06ec-9400000000-59b2e65e6acc03f454ae	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

66654

PDB ID

Not Available

ChEBI ID

562352

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1540351

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 Xanthoxylin (HMDB0029645)

MOL for HMDB0029645 (Xanthoxylin)

3D MOL for HMDB0029645 (Xanthoxylin)

3D SDF for HMDB0029645 (Xanthoxylin)

3D-SDF for HMDB0029645 (Xanthoxylin)

PDB for HMDB0029645 (Xanthoxylin)

3D PDB for HMDB0029645 (Xanthoxylin)

SMILES for HMDB0029645 (Xanthoxylin)

INCHI for HMDB0029645 (Xanthoxylin)

Structure for HMDB0029645 (Xanthoxylin)

3D Structure for HMDB0029645 (Xanthoxylin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra