Structure Database (LMSD)

Common Name
Ceratozamiaxanthin
Systematic Name
1,5-Dihydroxy-5,6-seco-1,2,5,6-tetrahydro-β,psi-caroten-6-one
Synonyms
LM ID
LMPR01070881
Formula
C40H58O3
Exact Mass
Calculate m/z
586.438595
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)
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)
VFYITAXALMOBPK-OQFJHEEASA-N
InChi (Click to copy)
InChI=1S/C40H58O3/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10,43)30-16-29-39(8,9)42/h11-14,17-22,24-27,42-43H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
CC(O)(C)CCCC(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
171119587
Carotenoid ID
CA01235

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 685.53
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.91
Molar Refractivity 187.86

Admin

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