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Structure Database (LMSD)

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Common Name

Canthaxanthin

Systematic Name

β,β-Carotene-4,4'-dione

Synonyms

Aphanicin
Chlorellaxanthin

LM ID

LMPR01070264

Formula

C₄₀H₅₂O₂

Exact Mass

Calculate m/z

564.39673

Status

Active

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aphanizomenon flos-aquae (#1176)

Cyanophyceae (#3028117)

The carotenoids of blue-green algae—II. : The carotenoids of Aphanizomenon flos-aquae,
Phytochemistry, 1966

DOI: 10.1016/S0031-9422(00)83634-1

String Representations

InChiKey (Click to copy)

FDSDTBUPSURDBL-DKLMTRRASA-N

InChi (Click to copy)

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

SMILES (Click to copy)

C1(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C(CCC2(C)C)=O)=C(C)C(CCC1(C)C)=O

Other Databases

Wikipedia

Canthaxanthin

KEGG ID

C08583

HMDB ID

HMDB0003154

CHEBI ID

3362

PubChem CID

5281227

Carotenoid ID

CA00471

PDB ID

45D

Calculated Physicochemical Properties

Heavy Atoms 42

Rings 2

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 659.10

Topological Polar Surface Area 34.14

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 2

logP 10.96

Molar Refractivity 182.17

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Created at

Updated at

7th Feb 2024