Structure Database (LMSD)

Common Name
Rubixanthone
Systematic Name
3-Hydroxy-β,psi-caroten-4'-one
Synonyms
LM ID
LMPR01070571
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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
Rosa canina (#74635)
Magnoliopsida (#3398)
Carotenoid biosynthesis. III. Biosynthesis of carotenoids in Rosa canina

String Representations

InChiKey (Click to copy)
QJWNJVGIMOEBRR-ZLULYQECSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-30(2)24-27-39(42)35(7)23-15-22-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-21-34(6)25-26-38-36(8)28-37(41)29-40(38,9)10/h11-26,37,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,22-15+,26-25+,31-16+,32-17+,33-20+,34-21+,35-23+
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(=O)C/C=C(\C)/C)=C(C)CC1O

Other Databases

PubChem CID
20055188
Carotenoid ID
CA00260

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