Structure Database (LMSD)

Common Name
Ceratoxanthin
Systematic Name
5-Hydroxy-5,6-seco-β,β-caroten-6-one
Synonyms
LM ID
LMPR01070878
Formula
C40H58O2
Exact Mass
Calculate m/z
570.443681
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
Ceratozamia fuscoviridis (#1115353)
Cycadopsida (#3296)
Quantitative variations of individual carotenoids in relationship with the leaflet development of six species of the genus Ceratozamia (Cycads).,
J Plant Physiol, 2006
Pubmed ID: 16399003

String Representations

InChiKey (Click to copy)
TUNCSYYNDGSMRA-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H58O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28,36,41H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
CC(O)CCCC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

Other Databases

PubChem CID
14409606
Carotenoid ID
CA00574

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 676.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.51
Molar Refractivity 185.89

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021