Structure Database (LMSD)

Common Name
Ceratoxanthone
Systematic Name
5-Hydroxy-5,6-seco-3,4-didehydro-1,2,5,6-tetrahydro-β,psi-caroten-6-one
Synonyms
LM ID
LMPR01070883
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Ceratozamia fuscoviridis (#1115353)
Cycadopsida (#3296)
Carotenoid composition and its chemotaxonomic significance in leaves of ten species of the genus Ceratozamia (Cycads).,
J Plant Physiol, 2005
Pubmed ID: 15940869

String Representations

InChiKey (Click to copy)
TUURKEFQPJTKEV-OXPDWPRKSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-31(2)17-15-30-40(10,42)38(41)28-26-35(6)23-14-21-33(4)19-12-11-18-32(3)20-13-22-34(5)25-27-37-36(7)24-16-29-39(37,8)9/h11-15,18-23,25-28,30-31,42H,16-17,24,29H2,1-10H3/b12-11+,20-13+,21-14+,27-25+,28-26+,30-15+,32-18+,33-19+,34-22+,35-23+
SMILES (Click to copy)
CC(C)C/C=C/C(O)(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
171119586
Carotenoid ID
CA01237

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 674.10
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.29
Molar Refractivity 185.80

Admin

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