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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:31 UTC

Update Date

2023-02-21 17:16:32 UTC

HMDB ID

HMDB0003081

Secondary Accession Numbers

HMDB03081

Metabolite Identification

Common Name

beta-D-Fucose

Description

beta-D-Fucose, also known as b-D-fuc, belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. beta-D-Fucose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make beta-D-fucose a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on beta-D-Fucose.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
beta-D-Fuc	ChEBI
WURCS=2.0/1,1,0/[a2112m-1b_1-5]/1/	ChEBI
b-D-Fuc	Generator
Β-D-fuc	Generator
b-D-Fucose	Generator
Β-D-fucose	Generator
6-Deoxy-beta-D-galactopyranose	HMDB
6-Deoxy-beta-delta-galactopyranose	HMDB
b-D-Fucopyranose	HMDB
beta-D-Fucopyranose	HMDB
beta-delta-Fuc	HMDB
beta-delta-Fucopyranose	HMDB
FCB	HMDB
6-Deoxy-beta-D-galactose	HMDB
6-Deoxy-β-D-galactopyranose	HMDB
6-Deoxy-β-D-galactose	HMDB
beta-D-Fucose	HMDB
β-D-Fucopyranose	HMDB

Chemical Formula

C₆H₁₂O₅

Average Molecular Weight

164.1565

Monoisotopic Molecular Weight

164.068473494

IUPAC Name

(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol

Traditional Name

β-D-fucose

CAS Registry Number

28161-52-6

SMILES

C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1

InChI Key

SHZGCJCMOBCMKK-FPRJBGLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-fucopyranose (CHEBI:27442 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003081)

Source

Exogenous

Exogenous (HMDB: HMDB0003081)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0003081)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0003081)

Physical Properties

State

Solid

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
Water Solubility	827 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.7	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.38 m³·mol⁻¹	ChemAxon
Polarizability	15.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	137.601	31661259
DarkChem	[M-H]-	134.612	31661259
DeepCCS	[M+H]+	139.11	30932474
DeepCCS	[M-H]-	136.774	30932474
DeepCCS	[M-2H]-	171.32	30932474
DeepCCS	[M+Na]+	145.576	30932474
AllCCS	[M+H]+	138.0	32859911
AllCCS	[M+H-H2O]+	133.6	32859911
AllCCS	[M+NH4]+	142.2	32859911
AllCCS	[M+Na]+	143.3	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	132.4	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.	0.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7099 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.04 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	245.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	779.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.0 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	228.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	502.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	58.8 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	799.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	572.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	330.4 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	237.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Fucose	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	3109.0	Standard polar	33892256
beta-D-Fucose	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1503.5	Standard non polar	33892256
beta-D-Fucose	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1434.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-D-Fucose,1TMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	1458.1	Semi standard non polar	33892256
beta-D-Fucose,1TMS,isomer #2	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1468.2	Semi standard non polar	33892256
beta-D-Fucose,1TMS,isomer #3	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1481.0	Semi standard non polar	33892256
beta-D-Fucose,1TMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1496.0	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	1495.4	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #2	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	1529.5	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #3	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	1514.2	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	1523.2	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #5	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1544.2	Semi standard non polar	33892256
beta-D-Fucose,2TMS,isomer #6	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1504.2	Semi standard non polar	33892256
beta-D-Fucose,3TMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	1572.7	Semi standard non polar	33892256
beta-D-Fucose,3TMS,isomer #2	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1582.5	Semi standard non polar	33892256
beta-D-Fucose,3TMS,isomer #3	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1589.1	Semi standard non polar	33892256
beta-D-Fucose,3TMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1581.2	Semi standard non polar	33892256
beta-D-Fucose,4TMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1681.3	Semi standard non polar	33892256
beta-D-Fucose,1TBDMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O	1720.3	Semi standard non polar	33892256
beta-D-Fucose,1TBDMS,isomer #2	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	1741.2	Semi standard non polar	33892256
beta-D-Fucose,1TBDMS,isomer #3	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	1741.1	Semi standard non polar	33892256
beta-D-Fucose,1TBDMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	1757.7	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	1987.4	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #2	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2014.5	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #3	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2016.9	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2008.0	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #5	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2029.2	Semi standard non polar	33892256
beta-D-Fucose,2TBDMS,isomer #6	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2003.6	Semi standard non polar	33892256
beta-D-Fucose,3TBDMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2255.5	Semi standard non polar	33892256
beta-D-Fucose,3TBDMS,isomer #2	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2271.2	Semi standard non polar	33892256
beta-D-Fucose,3TBDMS,isomer #3	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2269.8	Semi standard non polar	33892256
beta-D-Fucose,3TBDMS,isomer #4	C[C@H]1O[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2274.9	Semi standard non polar	33892256
beta-D-Fucose,4TBDMS,isomer #1	C[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2479.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - beta-D-Fucose EI-B (Non-derivatized)	splash10-014i-0920000000-5b075e8c757a442fb54b	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-D-Fucose EI-B (Non-derivatized)	splash10-014i-0920000000-7c01738b0df3e68efc9d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-D-Fucose EI-B (Non-derivatized)	splash10-014i-0920000000-5b075e8c757a442fb54b	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - beta-D-Fucose EI-B (Non-derivatized)	splash10-014i-0920000000-7c01738b0df3e68efc9d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Fucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a71-9300000000-58709e6800d01fa794ab	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Fucose GC-MS (4 TMS) - 70eV, Positive	splash10-002r-9346400000-7524daf3b04caf0c441a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-D-Fucose 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 - beta-D-Fucose 10V, Positive-QTOF	splash10-014i-1900000000-04506e2fa3c1371dff28	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 20V, Positive-QTOF	splash10-00kb-2900000000-1d1ccb65a0c5c37cc4ec	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 40V, Positive-QTOF	splash10-0a4r-9000000000-e8a063be68714f958e83	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 10V, Negative-QTOF	splash10-03di-4900000000-f7a6ce4690afa04fd7a9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 20V, Negative-QTOF	splash10-03dj-7900000000-2c2df196269f093c8ec1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 40V, Negative-QTOF	splash10-0a4l-9000000000-bccf2eed4e06ffb85d57	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 10V, Negative-QTOF	splash10-03di-2900000000-39b12ef61b5dc955b65a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 20V, Negative-QTOF	splash10-052f-9200000000-b035b501120515e5ba70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 40V, Negative-QTOF	splash10-0a4i-9000000000-b4e3f8e66eccd71547b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 10V, Positive-QTOF	splash10-016s-0900000000-1b35b25727b809781557	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 20V, Positive-QTOF	splash10-0002-9400000000-d296c72cacbcd6d61db1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-D-Fucose 40V, Positive-QTOF	splash10-0a4j-9000000000-daa4eb13673f38090d73	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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 (predicted from logP)

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

DB04062

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023106

KNApSAcK ID

Not Available

Chemspider ID

388721

KEGG Compound ID

C02095

BioCyc ID

CPD-13293

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3284

PubChem Compound

439650

PDB ID

Not Available

ChEBI ID

27442

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

Wiederschain GYa, Beyer EM, Klyashchitsky BA, Shashkov AS: Specificity patterns of different types of human fucosidase. Recognition of a certain region of the pyranose ring in sugars by the enzymes. Biochim Biophys Acta. 1981 Jun 15;659(2):434-44. [PubMed:6789883 ]

Showing metabocard for beta-D-Fucose (HMDB0003081)

MOL for HMDB0003081 (beta-D-Fucose)

3D MOL for HMDB0003081 (beta-D-Fucose)

3D SDF for HMDB0003081 (beta-D-Fucose)

3D-SDF for HMDB0003081 (beta-D-Fucose)

PDB for HMDB0003081 (beta-D-Fucose)

3D PDB for HMDB0003081 (beta-D-Fucose)

SMILES for HMDB0003081 (beta-D-Fucose)

INCHI for HMDB0003081 (beta-D-Fucose)

Structure for HMDB0003081 (beta-D-Fucose)

3D Structure for HMDB0003081 (beta-D-Fucose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra