Structure Database (LMSD)

Common Name
Kuesteriaxanthin
Systematic Name
3',4,5-Trihydroxy-5,6-seco-1,2,5,6-tetrahydro-β,psi-caroten-6-one
Synonyms
LM ID
LMPR01070882
Formula
C40H58O4
Exact Mass
Calculate m/z
602.43351
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)
RUDJDQLXINCWKV-UMKRUOSBSA-N
InChi (Click to copy)
InChI=1S/C40H58O4/c1-29(2)21-25-37(42)40(10,44)38(43)26-23-33(6)20-14-18-31(4)16-12-11-15-30(3)17-13-19-32(5)22-24-36-34(7)27-35(41)28-39(36,8)9/h11-20,22-24,26,29,35,37,41-42,44H,21,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,26-23+,30-15+,31-16+,32-19+,33-20+
SMILES (Click to copy)
CC(C)CCC(O)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)CC(O)CC1(C)C

Other Databases

PubChem CID
171120417
Carotenoid ID
CA01236

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 694.32
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.03
Molar Refractivity 189.70

Admin

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