Structure Database (LMSD)

HO
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

Main

Classification

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

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

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

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