Structure Database (LMSD)
Common Name
Astaxanthin
Systematic Name
3,3'-Dihydroxy-β,β-carotene-4,4'-dione
Synonyms
3D model of Astaxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MQZIGYBFDRPAKN-QISQUURKSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1C(C)(C)C(/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(=O)C(O)CC2(C)C)=C(C)C(=O)C1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Octopus vulgaris
(#6645)
Cephalopoda
(#6605)
Comparative biochemical studies of carotenoids in nine species of cephalopoda,
Comp Biochem Physiol B, 1989
Comp Biochem Physiol B, 1989
Haematococcus lacustris
(#44745)
Chlorophyceae
(#3166)
Isolation and functional identification of a novel cDNA for astaxanthin biosynthesis from Haematococcus pluvialis, and astaxanthin synthesis in Escherichia coli.,
Plant Mol Biol, 1995
Plant Mol Biol, 1995
Pubmed ID:
7579184
Agrobacterium aurantiacum
(#44155)
Alphaproteobacteria
(#28211)
Production of Astaxanthin and 4-Ketozeaxanthin by the Marine Bacterium, Agrobacterium aurantiacum,
Biosci Biotech Biochem, 2014
Biosci Biotech Biochem, 2014
DOI:
10.1271/bbb.58.1842
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
676.68
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
9.48
Molar Refractivity
185.98
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021