Structure Database (LMSD)

Common Name
Astaxanthin 5,8-epoxide
Systematic Name
5,8-Epoxy-3,3'-dihydroxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070807
Formula
C40H52O5
Exact Mass
Calculate m/z
612.381475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Carotenoids as natural functional pigments.,
J Nat Med, 2020
Pubmed ID: 31588965

String Representations

InChiKey (Click to copy)
XZMFRIYEAVHLIU-FKJGWRFPSA-N
InChi (Click to copy)
InChI=1S/C40H52O5/c1-26(17-13-18-28(3)21-22-31-30(5)36(43)32(41)24-38(31,6)7)15-11-12-16-27(2)19-14-20-29(4)34-23-35-39(8,9)25-33(42)37(44)40(35,10)45-34/h11-23,32-34,41-42H,24-25H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,26-15+,27-16+,28-18+,29-20+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)C(=O)C1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C

Other Databases

PubChem CID
171119342
Carotenoid ID
CA01242

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 675.75
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 9.26
Molar Refractivity 186.52

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021