Structure Database (LMSD)

Common Name
Brittonxanthin
Systematic Name
3-Methoxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070798
Formula
C41H54O3
Exact Mass
Calculate m/z
594.407295
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
Xipholena punicea (#114392)
Aves (#8782)
Novel methoxy-carotenoids from the burgundy-colored plumage of the Pompadour Cotinga Xipholena punicea.,
Arch Biochem Biophys, 2010
Pubmed ID: 20709013

String Representations

InChiKey (Click to copy)
UGLDWWRHDZCJIX-UQFPWVGQSA-N
InChi (Click to copy)
InChI=1S/C41H54O3/c1-29(18-14-20-31(3)22-24-35-33(5)37(42)26-27-40(35,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-36-34(6)39(43)38(44-11)28-41(36,9)10/h12-25,38H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+
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)CCC2(C)C)=C(C)C(=O)C1OC

Other Databases

PubChem CID
156509482
Carotenoid ID
CA00496

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 685.19
Topological Polar Surface Area 43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 10.88
Molar Refractivity 188.86

Admin

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