Structure Database (LMSD)

Common Name
Pompadourin
Systematic Name
3,3'-Dimethoxy-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070829
Formula
C42H56O4
Exact Mass
Calculate m/z
624.41786
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)
OTLMCZQDWUQGSB-SZCOWOAWSA-N
InChi (Click to copy)
InChI=1S/C42H56O4/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/h13-26,37-38H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t37-,38-/m0/s1
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@@H](OC)CC2(C)C)=C(C)C(=O)[C@H]1OC

Other Databases

PubChem CID
163092319
Carotenoid ID
CA00515

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 711.28
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 10.79
Molar Refractivity 195.56

Admin

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