Structure Database (LMSD)

Common Name
Astaxanthin 5,6-epoxide
Systematic Name
5,6-Epoxy-3,3'-dihydroxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070806
Formula
C40H52O5
Exact Mass
Calculate m/z
612.381475
Status
Curated
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)
CTBZECXRTVWJOV-YICHLYRRSA-N
InChi (Click to copy)
InChI=1S/C40H52O5/c1-27(17-13-19-29(3)21-22-32-31(5)35(43)33(41)25-37(32,6)7)15-11-12-16-28(2)18-14-20-30(4)23-24-40-38(8,9)26-34(42)36(44)39(40,10)45-40/h11-24,33-34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1C(C)(C)C2(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)/C=C/C1=C(C)C(=O)C(O)CC1(C)C

Other Databases

PubChem CID
171119341
Carotenoid ID
CA01241

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 675.75
Topological Polar Surface Area 87.13
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