Structure Database (LMSD)

Common Name
Phoenicopterone
Systematic Name
β,ε-Caroten-4-one
Synonyms
  • (6'R)-alpha-Echinenone
  • 4-Oxo-alpha-carotene
  • 4-keto-alpha-Carotene
LM ID
LMPR01070931
Formula
C40H54O
Exact Mass
Calculate m/z
550.417466
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
Phoenicopterus ruber (#9217)
Aves (#8782)
Some dietary carotenoids and blood-carotenoid levels in flamingos,
Comp Biochem Physiol, 1970
Corbicula (#45948)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688

String Representations

InChiKey (Click to copy)
ZRXISZZQHKYPQA-QQGJMDNJSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
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/C2C(C)=CCCC2(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
20055187
Carotenoid ID
CA00655

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 652.95
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.64
Molar Refractivity 181.71

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022