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Flavin-Adenine Dinucleotide

PubChem CID
643975
Structure
Flavin-Adenine Dinucleotide_small.png
Molecular Formula
Synonyms
  • flavin adenine dinucleotide
  • 146-14-5
  • Flavin-adenine dinucleotide
  • Flavine-adenine dinucleotide
  • Riboflavin 5'-adenosine diphosphate
Molecular Weight
785.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-06-08
  • Modify:
    2025-01-18
Description
FAD is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a vitamin B2 and a flavin adenine dinucleotide. It is a conjugate acid of a FAD(3-).
A condensation product of riboflavin and adenosine diphosphate. The coenzyme of various aerobic dehydrogenases, e.g., D-amino acid oxidase and L-amino acid oxidase. (Lehninger, Principles of Biochemistry, 1982, p972) Flavin adenine dinucleotide is approved for use in Japan under the trade name Adeflavin as an ophthalmic treatment for vitamin B2 deficiency.
Flavin adenine dinucleotide has been reported in Eremothecium ashbyi, Drosophila melanogaster, and other organisms with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Flavin-Adenine Dinucleotide.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H33N9O15P2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

16426-55-4, 887565-61-9
16426-55-4

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEBI ID

2.3.6 ChEMBL ID

2.3.7 DrugBank ID

2.3.8 DSSTox Substance ID

2.3.9 HMDB ID

2.3.10 KEGG ID

2.3.11 Metabolomics Workbench ID

2.3.12 NCI Thesaurus Code

2.3.13 Nikkaji Number

2.3.14 PharmGKB ID

2.3.15 Wikidata

2.3.16 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • Dinucleotide, Flavin-Adenine
  • FAD
  • Flavin Adenine Dinucleotide
  • Flavin-Adenine Dinucleotide
  • Flavitan

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
785.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
785.15713538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
785.15713538 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
356 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1560
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
7
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)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Solubility

5 mg/mL

3.2.3 Collision Cross Section

259.22 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
247.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

249 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

238.7 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

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

256.2 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

250.5 Ų [M+Na]+

239.4 Ų [M+2H]2+

256.2 Ų [M-2H+Na]-

238.5 Ų [M-H]-

249.2 Ų [M+H]+

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

3.3 Chemical Classes

3.3.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Spectra ID
Instrument Type
Varian
Frequency
500 MHz
Solvent
Water
pH
7.00
Shifts [ppm]:Intensity
4.47:13.33, 2.32:100.00, 4.50:17.29, 4.04:11.82, 3.89:10.46, 5.83:24.68, 4.09:4.43, 4.06:9.93, 7.60:32.00, 4.37:7.20, 7.54:27.78, 3.90:11.44, 4.28:23.15, 4.08:9.65, 4.45:10.32, 4.02:5.79, 4.49:11.66, 4.06:9.29, 4.31:10.91, 4.34:26.21, 5.82:24.58, 2.39:99.05, 4.05:17.00, 8.30:45.02, 4.46:18.22, 3.90:10.36, 4.29:19.67, 7.85:49.53, 4.51:8.79, 4.40:7.30, 3.88:8.31
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4.2 2D NMR Spectra

4.2.1 1H-1H NMR Spectra

2D NMR Spectra Type
1H-1H TOCSY
Spectra ID
Shifts [ppm] (F2:F1)
8.36:4.75, 5.83:4.50, 2.58:4.80, 7.71:4.79, 7.30:4.80, 8.00:4.76, 5.35:4.81, 6.83:4.81, 5.35:4.86, 2.42:2.42, 6.46:5.30, 2.30:4.80, 8.24:4.76, 4.26:4.25, 4.33:4.34, 4.35:4.51, 6.46:5.28, 4.06:4.31, 4.78:4.77, 5.42:4.80, 8.09:4.77, 6.17:4.80, 4.32:3.90, 4.41:4.80, 6.46:4.81, 6.38:4.80, 4.90:4.36, 4.27:4.52, 6.61:4.82, 2.87:4.80, 2.39:2.40, 6.47:5.38, 4.32:4.07, 5.72:4.81, 4.65:4.79, 6.46:5.13, 3.35:4.77, 4.09:4.81, 3.90:4.06, 6.05:4.80, 6.22:4.80, 8.43:4.82, 5.02:4.80, 3.90:4.33, 3.73:4.79, 4.49:4.48, 4.50:4.51, 4.30:4.30, 2.57:2.57, 5.79:4.79, 6.46:5.20, 4.26:4.42, 7.01:4.81, 3.21:4.77, 4.26:4.61, 7.86:7.85, 5.35:4.91, 7.72:4.81, 4.06:4.06, 6.25:4.76, 5.52:4.77, 4.49:4.36, 8.12:4.79, 3.90:3.90, 5.83:5.83, 2.77:4.81, 4.26:4.56, 2.68:4.81, 4.26:4.40, 6.38:4.72, 4.74:4.77, 5.91:4.80, 4.90:4.80, 7.55:7.54, 6.70:4.81, 7.64:7.54, 4.26:4.80, 3.34:4.79, 6.46:5.03, 8.36:4.68, 3.03:4.79, 4.38:4.40, 8.36:4.79, 5.84:4.48, 3.67:4.81, 4.48:4.79, 4.27:4.50, 6.01:4.77, 4.83:4.82, 4.06:4.05, 4.26:4.47, 6.46:5.17, 2.33:2.34, 4.26:4.64, 6.46:5.24, 5.65:4.80, 5.46:4.80, 3.86:4.82, 6.46:5.08, 4.49:5.83, 2.36:4.79, 6.38:4.70, 2.64:4.79, 3.00:4.76, 6.38:4.66, 4.80:4.80, 2.85:4.82, 2.29:4.86, 7.21:4.82, 3.26:4.80, 3.41:4.82, 2.53:2.53, 6.46:5.35, 5.57:4.80, 3.55:4.80, 2.33:7.62, 3.15:4.79, 7.63:7.62, 8.32:8.31, 5.27:4.80, 6.65:4.84, 4.36:4.47, 4.18:4.82, 4.06:3.90, 3.70:3.70, 4.26:4.68, 6.39:4.68, 6.55:4.81, 5.42:4.77, 4.26:4.44, 3.45:4.80, 5.85:4.79, 3.84:4.79, 6.17:4.76, 2.36:4.77, 2.12:4.80, 4.33:4.36, 2.51:4.79, 4.78:4.78
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4.2.2 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
2.31:23.25:1.00, 4.02:73.70:0.23, 8.23:141.60:0.40, 4.34:85.99:0.50, 4.28:70.38:0.22, 7.46:118.99:0.45, 4.51:77.52:0.39, 3.90:75.36:0.31, 4.28:67.73:0.48, 4.32:71.88:0.26, 2.22:21.25:0.40, 5.81:89.97:0.51, 7.42:132.79:0.50, 4.47:72.71:0.45, 7.82:154.86:0.10, 4.07:70.38:0.17, 4.35:49.80:0.06
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4.3 Mass Spectrometry

4.3.1 MS-MS

1 of 6
View All
Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

439.0 100

440.0 78.95

348.0 49.80

347.0 48.09

349.0 19.35

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad
2 of 6
View All
Spectra ID
Instrument Type
Quattro_QQQ
Ionization Mode
Positive
Top 5 Peaks

135.0 100

136.0 84.16

439.0 80.01

440.0 56.04

242.0 40.69

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Notes
delivery=Flow_Injectionanalyzer=Triple_Quad

4.3.2 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
786.1644107
Instrument
Thermo Q Exactive HF
Instrument Type
LC-ESI-QFT
Ionization Mode
positive
Collision Energy
HCD (NCE 20-30-40%)
Top 5 Peaks

136.06189 100

348.0705 53.80

439.10117 48.10

359.13501 8.10

396.09576 7.40

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2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
786.1644107
Instrument
Agilent qTOF 6545
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
40 eV
Top 5 Peaks

136.06403 100

439.10174 51.30

348.07071 30.80

359.13067 6

137.05986 3.10

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4.3.3 Other MS

1 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
786.165
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks

348.067841 100

136.059860 86.61

439.101105 67.18

786.151367 51.15

421.088715 10.10

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2 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
784.15
Instrument
Orbitrap
Ionization Mode
negative
Top 5 Peaks

96.968277 100

78.957771 63.21

346.056732 21.04

180.989716 19.23

437.089630 9.12

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6 Chemical Vendors

7 Drug and Medication Information

7.1 Drug Indication

Used to treat eye diseases caused by vitamin B2 deficiency, such as keratitis and blepharitis.

7.2 FDA National Drug Code Directory

7.3 Drug Labels

Active ingredient and drug

7.4 Clinical Trials

7.4.1 ClinicalTrials.gov

7.4.2 NIPH Clinical Trials Search of Japan

8 Food Additives and Ingredients

8.1 Associated Foods

9 Pharmacology and Biochemistry

9.1 Human Metabolite Information

9.1.1 Tissue Locations

  • Erythrocyte
  • Liver
  • Placenta
  • Skeletal Muscle

9.1.2 Cellular Locations

  • Cytoplasm
  • Endoplasmic reticulum
  • Mitochondria
  • Peroxisome

9.1.3 Metabolite Pathways

9.2 Biochemical Reactions

10 Use and Manufacturing

10.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

10.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Riboflavin 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with adenosine: ACTIVE

11 Safety and Hazards

11.1 Regulatory Information

New Zealand EPA Inventory of Chemical Status
Riboflavin 5'-(trihydrogen diphosphate), P'→5'-ester with adenosine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

12 Toxicity

12.1 Toxicological Information

12.1.1 Acute Effects

13 Associated Disorders and Diseases

Disease
Anorexia nervosa
References
Disease
Colorectal cancer
References

PubMed: 7482520, 19006102, 23940645, 24424155, 20156336, 19678709, 22148915, 25105552, 21773981, 25037050, 27015276, 27107423, 27275383, 28587349

Silke Matysik, Caroline Ivanne Le Roy, Gerhard Liebisch, Sandrine Paule Claus. Metabolomics of fecal samples: A practical consideration. Trends in Food Science & Technology. Vol. 57, Part B, Nov. 2016, p.244-255: http://www.sciencedirect.com/science/article/pii/S0924224416301984

14 Literature

14.1 Consolidated References

14.2 NLM Curated PubMed Citations

14.3 Springer Nature References

14.4 Nature Journal References

14.5 Chemical Co-Occurrences in Literature

14.6 Chemical-Gene Co-Occurrences in Literature

14.7 Chemical-Disease Co-Occurrences in Literature

15 Patents

15.1 Depositor-Supplied Patent Identifiers

15.2 WIPO PATENTSCOPE

15.3 Chemical Co-Occurrences in Patents

15.4 Chemical-Disease Co-Occurrences in Patents

15.5 Chemical-Gene Co-Occurrences in Patents

16 Interactions and Pathways

16.1 Protein Bound 3D Structures

16.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

16.2 Chemical-Target Interactions

16.3 Drug-Food Interactions

Avoid alcohol. Ingesting alcohol may reduce the absorption of FAD.

16.4 Pathways

17 Biological Test Results

17.1 BioAssay Results

18 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

19 Classification

19.1 MeSH Tree

19.2 NCI Thesaurus Tree

19.3 ChEBI Ontology

19.4 KEGG: Metabolite

19.5 KEGG: Risk Category of Japanese OTC Drugs

19.6 ChemIDplus

19.7 EPA CPDat Classification

19.8 NORMAN Suspect List Exchange Classification

19.9 CCSBase Classification

19.10 EPA DSSTox Classification

19.11 EPA TSCA and CDR Classification

19.12 LOTUS Tree

19.13 EPA Substance Registry Services Tree

19.14 MolGenie Organic Chemistry Ontology

20 Information Sources

  1. 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/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
    Flavin adenine dinucleotide
    https://www.drugbank.ca/drugs/DB03147
  4. EPA Chemicals under the TSCA
    Riboflavin 5'-(trihydrogen diphosphate), P'.fwdarw.5'-ester with adenosine
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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
  7. 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
  8. Human Metabolome Database (HMDB)
    LICENSE
    HMDB 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 (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  9. 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/
  10. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  11. 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/
    Flavin adenine dinucleotide
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  12. ChEBI
  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/
    Flavin adenine dinucleotide
    https://www.wikidata.org/wiki/Q28746
  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. ClinicalTrials.gov
    LICENSE
    The ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.
    https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
  17. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
  18. Drug Gene Interaction database (DGIdb)
    LICENSE
    The data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.
    http://www.dgidb.org/downloads
    FLAVIN ADENINE DINUCLEOTIDE
    https://www.dgidb.org/drugs/ncit:C80888
  19. Therapeutic Target Database (TTD)
  20. DailyMed
  21. ECI Group, LCSB, University of Luxembourg
    LICENSE
    Data: CC-BY 4.0; Code: Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    FAD
  22. Natural Product Activity and Species Source (NPASS)
  23. EPA Chemical and Products Database (CPDat)
  24. 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
  25. Japan Chemical Substance Dictionary (Nikkaji)
  26. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
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