Structure Database (LMSD)

Common Name
Rubixanthin
Systematic Name
(3R)-β,psi-Caroten-3-ol
Synonyms
LM ID
LMPR01070281
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rosa canina (#74635)
Magnoliopsida (#3398)
Carotenoid composition of Rosa canina fruits determined by thin-layer chromatography and high-performance liquid chromatography.,
J Pharm Biomed Anal, 1997
Pubmed ID: 9589412
Erythrobacter longus (#1044)
Alphaproteobacteria (#28211)
Carotenoids from the aerobic photosynthetic bacterium, Erythrobacter longus: β-Carotene and its hydroxyl derivatives",
Arch Microbiol, 1990

String Representations

InChiKey (Click to copy)
ABTRFGSPYXCGMR-AXXBKCDFSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
SMILES (Click to copy)
C1(/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=C(\C)/C)=C(C)C[C@@H](O)CC1(C)C

Other Databases

Wikipedia
Rubixanthin
KEGG ID
C08611
HMDB ID
HMDB0035836
CHEBI ID
8907
PubChem CID
5281252
Carotenoid ID
CA00198

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.03
Molar Refractivity 185.38

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Created at
-
Updated at
22nd Mar 2024