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alpha-D-Glucopyranose

PubChem CID
79025
Structure
alpha-D-Glucopyranose_small.png
alpha-D-Glucopyranose_3D_Structure.png
alpha-D-Glucopyranose__Crystal_Structure.png
Molecular Formula
Synonyms
  • alpha-D-glucose
  • alpha-D-Glucopyranose
  • 492-62-6
  • alpha-Dextrose
  • alpha-glucose
Molecular Weight
180.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-18
Description
Amylose is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.
alpha-D-Glucose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
1,4-alpha-D-glucan is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
See also: D-Glucose (annotation moved to); Dextrin (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha-D-Glucopyranose.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 18
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COD Number
Associated Article
Patyk, Ewa; Katrusiak, Andrzej. Transformable H-bonds and conformation in compressed glucose. Chem. Sci. 2015;6(3):1991-. DOI: 10.1039/C4SC03588G
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 21 21 21
Hall space group symbol
P 2ac 2ab
Space group number
19
a
10.336 Å
b
14.852 Å
c
4.9240 Å
α
90.00 °
β
90.00 °
γ
90.00 °
Z
4
Z'
1
Residual factor
0.0718

2 Biologic Description

1 of 2
SVG Image
SVG Image
IUPAC Condensed
a-Glc
LINUCS
[][a-D-Glcp]{}
IUPAC
alpha-D-gluco-hexopyranose
2 of 2
Permethylated Mass
Monosaccharide Composition

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

WQZGKKKJIJFFOK-DVKNGEFBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C6H12O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

492-62-6

3.3.3 Deprecated CAS

26655-34-5, 95671-82-2

3.3.4 European Community (EC) Number

3.3.5 UNII

3.3.6 ChEBI ID

3.3.7 ChEMBL ID

3.3.8 DSSTox Substance ID

3.3.9 HMDB ID

3.3.10 KEGG ID

3.3.11 Metabolomics Workbench ID

3.3.12 NCI Thesaurus Code

3.3.13 Nikkaji Number

3.3.14 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • 1,3-alpha-D-glucan
  • alpha-1,3-glucan

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
180.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
180.06338810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
180.06338810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
110 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
151
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Experimental Properties

4.2.1 Physical Description

White crystalline powder; Odorless; [Acros Organics MSDS]
Solid

4.2.2 Melting Point

146 °C

4.2.3 Solubility

500 mg/mL at 20 °C

4.2.4 Collision Cross Section

146.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
146.6 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

147.1 Ų [M+Na]+

146.5 Ų [M+Na]+

S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium | DOI:10.5281/zenodo.2658162

4.3 SpringerMaterials Properties

4.4 Chemical Classes

Biological Agents -> Monosaccharides and Derivatives

4.4.1 Drugs

Pharmaceuticals -> Metabolite of Sorbitol
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043

4.4.2 Cosmetics

Skin conditioning
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Spectral Information

5.1 1D NMR Spectra

1D NMR Spectra

5.1.1 1H NMR Spectra

1 of 3
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Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
Water
pH
7.00
Shifts [ppm]:Intensity
3.47:27.10, 3.48:100.00, 3.25:59.70, 3.46:21.86, 3.45:32.06, 3.82:51.49, 3.53:40.80, 4.64:90.11, 3.88:54.11, 3.39:68.19, 3.22:50.35, 3.74:9.46, 3.75:23.39, 3.23:64.01, 3.71:43.42, 3.49:45.00, 3.84:29.75, 3.37:31.83, 3.82:16.54, 3.72:69.99, 5.22:46.63, 3.42:23.44, 3.73:51.30, 3.47:20.83, 3.44:33.77, 3.81:16.27, 3.51:34.00, 3.77:22.02, 3.70:44.92, 3.89:43.27, 3.41:78.66, 3.69:30.88, 3.52:33.77, 3.38:21.30, 3.74:8.82, 3.76:28.93, 3.87:51.63, 3.82:41.74, 4.63:92.26, 3.83:16.64, 3.84:17.86, 3.77:7.58, 3.23:55.01, 3.44:29.08, 5.22:47.11, 3.83:15.19, 3.46:19.02, 3.45:34.33, 3.40:34.22, 3.53:39.65, 3.70:45.23, 3.90:41.53, 3.46:74.85, 3.81:14.19
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Spectra ID
Instrument Type
Bruker
Solvent
D2O
pH
7.4
Shifts [ppm]:Intensity
3.41:10.50, 3.46:3.86, 3.84:3.20, 3.42:3.40, 3.71:6.80, 3.23:7.36, 3.88:8.74, 3.49:5.55, 3.81:2.49, 3.84:5.36, 3.47:3.87, 5.23:5.96, 3.38:3.60, 3.83:2.92, 3.73:7.89, 3.23:7.52, 3.52:4.27, 3.82:10.31, 3.54:5.05, 3.37:4.25, 4.85:4.65, 3.83:2.50, 4.64:12.89, 3.46:5.30, 3.74:1.77, 3.48:13.41, 3.69:4.18, 3.88:8.71, 3.77:3.63, 3.51:4.13, 3.47:3.63, 3.40:6.17, 3.22:5.69, 3.81:3.03, 5.22:5.91, 3.45:5.42, 3.70:7.24, 4.63:13.12, 3.90:6.75, 3.76:4.58, 3.90:7.23, 3.46:11.53, 3.25:6.72, 3.75:3.57, 3.39:10.13, 3.44:4.54, 3.45:5.20, 3.53:4.88, 3.72:11.27, 3.70:6.68
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5.1.2 13C NMR Spectra

1 of 2
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.1.3 17O NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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5.2 2D NMR Spectra

5.2.1 1H-13C NMR Spectra

2D NMR Spectra Type
1H-13C HSQC
Spectra ID
Instrument Type
Bruker
Frequency
600 MHz
Solvent
Water
pH
7.00
Shifts [ppm] (F2:F1):Intensity
4.63:98.60:1.00, 3.52:74.04:0.37, 3.76:63.20:0.36, 5.22:94.76:0.97, 3.46:78.68:0.78, 3.83:63.20:0.18, 3.70:75.37:0.49, 3.23:76.69:0.80, 3.82:74.03:0.42, 3.39:72.38:0.83, 3.48:78.35:0.84, 3.88:63.41:0.32, 3.71:63.41:0.46
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5.3 Mass Spectrometry

5.3.1 MS-MS

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Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

85.0 100

73.0 25.98

93.0 16.16

117.0 15.87

75.0 10.36

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad
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Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

85.0 100

73.0 78.77

41.0 39.27

45.0 29.75

61.0 21.29

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad

5.3.2 LC-MS

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MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
179.0561121
Instrument
Thermo Q Exactive HF
Instrument Type
LC-ESI-QFT
Ionization Mode
negative
Collision Energy
HCD (NCE 20-30-40%)
Top 5 Peaks

59.01363 100

71.01395 78.20

89.02454 31.90

101.02419 19.40

85.02976 11.10

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MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
179.0561121
Instrument
Agilent qTOF 6545
Instrument Type
LC-ESI-QTOF
Ionization Mode
negative
Collision Energy
20 eV
Top 5 Peaks

59.01381 100

59.02263 37.50

71.0137 16.20

71.02491 8.20

43.01873 5

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5.3.3 Other MS

1 of 3
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MS Category
Experimental
MS Type
Other
MS Level
MS1
Ionization Mode
positive
Retention Time
10.6371
Top 5 Peaks

204.099823 100

191.09198 90.40

281.193848 17.38

192.090744 11.31

140.031738 9.51

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2 of 3
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MS Category
Experimental
MS Type
Other
MS Level
MS1
Ionization Mode
positive
Retention Time
10.63241
Top 5 Peaks

204.09935 100

191.091537 57.75

189.075974 13.19

147.06543 12.76

73.046799 11.91

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5.4 IR Spectra

5.4.1 FTIR Spectra

1 of 2
Technique
KBr pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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2 of 2
Technique
Mull
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
158968
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.4.2 ATR-IR Spectra

1 of 2
Instrument Name
Bio-Rad FTS
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Forensic Spectral Research
Source of Sample
Sigma-Aldrich Company Llc
Catalog Number
<a href=https://www.sigmaaldrich.com/US/en/product/aldrich/253073>253073</a>
Lot Number
10424BU
Copyright
Copyright © 2014-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Source of Sample
Aldrich
Catalog Number
158968
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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5.5 Raman Spectra

1 of 2
Technique
FT-Raman
Source of Spectrum
Forensic Spectral Research
Source of Sample
Sigma-Aldrich Company LLC
Catalog Number
<a href=https://www.sigmaaldrich.com/US/en/product/aldrich/253073>253073</a>
Lot Number
10424BU
Copyright
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Catalog Number
158968
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Chemical Vendors

8 Food Additives and Ingredients

8.1 Associated Foods

9 Pharmacology and Biochemistry

9.1 Human Metabolite Information

9.1.1 Tissue Locations

  • Epidermis
  • Intestine

9.1.2 Cellular Locations

Cytoplasm

9.1.3 Metabolite Pathways

9.2 Biochemical Reactions

10 Use and Manufacturing

10.1 Uses

10.1.1 Use Classification

Cosmetics -> Skin conditioning
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

11 Safety and Hazards

11.1 Hazards Identification

11.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 98% (48 of 49) of all reports. Pictograms displayed are for 2% (1 of 49) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 48 of 49 companies (only 2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 49 reports by companies from 3 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 48 of 49 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 49 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

11.1.2 Hazard Classes and Categories

Not Classified

11.1.3 Hazards Summary

May cause irritation; [Acros Organics MSDS] See Glucose.

11.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: .alpha.-D-Glucopyranose
New Zealand EPA Inventory of Chemical Status
.alpha.-D-Glucopyranose: Does not have an individual approval but may be used under an appropriate group standard

11.3 Other Safety Information

Chemical Assessment

IMAP assessments - .alpha.-D-Glucopyranose: Human health tier I assessment

IMAP assessments - .alpha.-D-Glucopyranose: Environment tier I assessment

12 Associated Disorders and Diseases

Disease
Irritable bowel syndrome
References
Disease
Gout
References

PubMed: 28270806

MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)

Disease
Rheumatoid arthritis
References

PubMed: 6589104, 16277678, 15338487, 10361015, 15249323

Tie-juan ShaoZhi-xing HeZhi-jun XieHai-chang LiMei-jiao WangCheng-ping Wen. Characterization of ankylosing spondylitis and rheumatoid arthritis using 1H NMR-based metabolomics of human fecal extracts. Metabolomics. April 2016, 12:70: https://link.springer.com/article/10.1007/s11306-016-1000-2

13 Literature

13.1 Consolidated References

13.2 NLM Curated PubMed Citations

13.3 Springer Nature References

13.4 Thieme References

13.5 Wiley References

13.6 Nature Journal References

13.7 Chemical Co-Occurrences in Literature

13.8 Chemical-Gene Co-Occurrences in Literature

13.9 Chemical-Disease Co-Occurrences in Literature

14 Patents

14.1 Depositor-Supplied Patent Identifiers

14.2 WIPO PATENTSCOPE

14.3 Chemical Co-Occurrences in Patents

14.4 Chemical-Disease Co-Occurrences in Patents

14.5 Chemical-Gene Co-Occurrences in Patents

15 Interactions and Pathways

15.1 Protein Bound 3D Structures

15.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

15.2 Chemical-Target Interactions

GlycoGene Database (GGDB): https://acgg.asia/db/ggdb

15.3 Pathways

16 Biological Test Results

16.1 BioAssay Results

17 Taxonomy

WormJam Metabolites Local CSV for MetFrag | DOI:10.5281/zenodo.3403364
WormJam: A consensus C. elegans Metabolic Reconstruction and Metabolomics Community and Workshop Series, Worm, 6:2, e1373939, DOI:10.1080/21624054.2017.1373939
Zebrafish Pathway Metabolite MetFrag Local CSV (Beta) | DOI:10.5281/zenodo.3457553
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

18 Classification

18.1 MeSH Tree

18.2 NCI Thesaurus Tree

18.3 ChEBI Ontology

18.4 ChemIDplus

18.5 ChEMBL Target Tree

18.6 UN GHS Classification

18.7 NORMAN Suspect List Exchange Classification

18.8 CCSBase Classification

18.9 EPA DSSTox Classification

18.10 LOTUS Tree

18.11 Glycan Naming and Subsumption Ontology (GNOme)

18.12 MolGenie Organic Chemistry Ontology

19 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  6. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  7. Human Metabolome Database (HMDB)
    LICENSE
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    http://www.hmdb.ca/citing
  8. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  9. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  10. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Dextrose
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  11. ChEBI
  12. E. coli Metabolome Database (ECMDB)
    LICENSE
    ECMDB is offered to the public as a freely available resource.
    https://ecmdb.ca/citations
  13. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
    https://www.wikidata.org/wiki/Q23905965
  14. Yeast Metabolome Database (YMDB)
    LICENSE
    YMDB is offered to the public as a freely available resource.
    http://www.ymdb.ca/downloads
  15. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  16. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  17. ECI Group, LCSB, University of Luxembourg
    LICENSE
    Data: CC-BY 4.0; Code: Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    alpha-D-glucose
  18. Natural Product Activity and Species Source (NPASS)
  19. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  20. GlyCosmos Glycoscience Portal
    LICENSE
    All copyrightable parts of the datasets in GlyCosmos are under the Creative Commons Attribution (CC BY 4.0) License.
    https://glycosmos.org/license
  21. GlyGen
  22. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
  23. SpectraBase
  24. Japan Chemical Substance Dictionary (Nikkaji)
  25. KEGG
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  26. MassBank of North America (MoNA)
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    https://mona.fiehnlab.ucdavis.edu/documentation/license
  27. Metabolomics Workbench
  28. Nature Chemical Biology
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  30. NMRShiftDB
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  32. RCSB Protein Data Bank (RCSB PDB)
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  33. Rhea - Annotated Reactions Database
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  41. GHS Classification (UNECE)
  42. Glycan Naming and Subsumption Ontology (GNOme)
    GNOme
  43. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  44. PATENTSCOPE (WIPO)
CONTENTS