Structure Database (LMSD)

Common Name
Cotingin
Systematic Name
3,3'-Dimethoxy-2,3,2',3'-tetradehydro-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070828
Formula
C42H52O4
Exact Mass
Calculate m/z
620.38656
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
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)
LQRDNMYUJUNKDG-QQXHRLQXSA-N
InChi (Click to copy)
InChI=1S/C42H52O4/c1-29(19-15-21-31(3)23-25-35-33(5)39(43)37(45-11)27-41(35,7)8)17-13-14-18-30(2)20-16-22-32(4)24-26-36-34(6)40(44)38(46-12)28-42(36,9)10/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
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(OC)=CC2(C)C)=C(C)C(=O)C=1OC

Other Databases

PubChem CID
171119952
Carotenoid ID
CA00514

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 706.00
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 10.46
Molar Refractivity 193.89

Admin

Created at
17th Nov 2021
Updated at
15th Dec 2021