Structure Database (LMSD)

Common Name
Loniceraxanthin
Systematic Name
5-Hydroxy-4',5'-didehydro-4,5-dihydro-4,5'-retro-β,β-carotene-3,3'-dione
Synonyms
LM ID
LMPR01070789
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
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
Lonicera webbiana (#1043444)
Magnoliopsida (#3398)
Ketocarotinoids of the Berries from Lonicera webbiana and Lonicera ruprechtiana,
Z Naturforsch C, 1973

String Representations

InChiKey (Click to copy)
PJXHCRLUGLXAPA-CPQWCQCSSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+
SMILES (Click to copy)
C1C(C)(O)/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)CC(=O)C=C\2C)/C(C)(C)CC1=O

Other Databases

PubChem CID
171120466
Carotenoid ID
CA00546

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 667.89
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.22
Molar Refractivity 184.07

Admin

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