Structure Database (LMSD)

Common Name
2'-Dehydroplectaniaxanthin
Systematic Name
1'-Hydroxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-2'-one
Synonyms
LM ID
LMPR01070570
Formula
Exact Mass
Calculate m/z
566.41238
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aleuria aurantia (#5188)
Pezizomycetes (#147549)
Absolute configuration of aleuriaxanthin,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
XSEQEJQPEDASKY-RCMIEKQSSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(O)C)=C(C)CC1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 671.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.21
Molar Refractivity 185.77

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021