Structure Database (LMSD)

Common Name
Deinoxanthin
Systematic Name
2,1'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070575
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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
Deinococcus radiodurans (#1299)
Deinococci (#188787)
Deinoxanthin: A new carotenoid isolated from Deinococcus radiodurans,
Tetrahedron, 1997

String Representations

InChiKey (Click to copy)
GJFBHWJTMDTLNX-WYRSRSBYSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
SMILES (Click to copy)
C1(O)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/CC(C)(O)C)=C(C)C(=O)C1

Other Databases

PubChem CID
102081678
Carotenoid ID
CA00263

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 680.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.47
Molar Refractivity 187.68

Admin

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