All carotenoids are classified by C number, chemical modification patterns, and end groups listed in the top page.
Please try our free word retrieval system to search carotenoid entries. Keywords can be either entry ID which begins with CA, carotenoid name, chemical formula, organism name, CAS number of your interest; such as "beta-carotene", "epoxy", "Staphylococcus", etc by OR search system. We made it available to search partial structure and exact tructure matching via SMILES, canonical SMILES, InChI, and InChIKey in this system. AND/OR search system is also available at search2.cgi. Organism entry search is another basic system to search via all taxonomy levels, traditional term such as "apple" or "Cryptophyta". Also, please try our search similar carotenoids and predict biological activities which are linked from each entry.
We provide 1204 carotenoid entries at the present time. Please see an example of beta-carotene at CA00309.
Each entry includes:
- Entry ID which begins with CA
- Hierarchical Classification by C number, end groups, and chemical modification patterns
- Carotenoid Name which is given as trivial name(s)
- IUPAC systematic name abide by "Nomenclature of carotenoids" approved by IUPAC and IUPAC-IUB Commissions.(see also : http://www.chem.qmul.ac.uk/iupac/carot/car1t7.html
- Chemical formula which is counted by Open Babel (see: http://openbabel.org/wiki/Main_Page)
- Molecular weight calculated with Standard Atomic Weights 2015 which are defined by the Chemical Society of Japan (see Page 4 at http://www.chemistry.or.jp/activity/doc/atomictable2015.pdf)
- Chemical Structure of our own handwriting
- Carotenoid DB Chemical Fingerprints (see also : http://www.carotenoiddb.jp/Entries/Carotenoid_DB_Chemical_Fingerprint_Help.pdf)
- Biological activities and Properties with references
- Number of conjugated double bonds by visual count
- Number of conjugated multiple bonds by visual count
- Isomers of constitutional isomers and stereoisomers: cis/trans isomers, conformers, and enantiomers extracted by chemical formula and Carotenoid DB fingerprints
- Chemical structure representation by InChI, InChIKey and Canonical SMILES which are converted by Open Babel (see: http://openbabel.org/wiki/Main_Page)
- Calculated Chemical values of XLogP, Hydrogen Bond donors, Hydrogen Bond Acceptors by Lipinski's definition, Lipinski Failures, Complexity of molecule, Number of heavy atoms, and Topological Polar Surface Area by PaDEL-Descriptor (see : http://www.yapcwsoft.com/dd/padeldescriptor/ and https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21707)
- Source organisms obtained from the latest available papers (see No.13)
- References of original papers
- Chemical Abstract Service number which is the search result of Scifinder CAS
- Links to other databases
Our search similar carotenoids using Carotenoid DB Chemical Fingerprints similarity score is given as follows.
Weighting function W is roughly defined by the frequency of fingerprints.
Please refer our original paper in detail.
Junko Yabuzaki (2017), Carotenoids Database: structures, chemical fingerprints and distribution among organisms, DATABASE, Vol. 2017, Article ID bax004, pp.1-11, DOI: https://doi.org/10.1093/database/bax004. |
