Structure Database (LMSD)

Common Name
(3R,4R)-4-Hydroxyrubixanthin
Systematic Name
(3R,4R)-β,psi-Carotene-3,4-diol
Synonyms
LM ID
LMPR01070523
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Phaffia rhodozyma (#264483)
Tremellomycetes (#155616)
Characterization and singlet oxygen quenching activity of (3R)-3-hydroxy-4-ketotorulene and (3R)-3-hydroxy-4-keto-γ-carotene isolated from the yeast Xanthophyllomyces dendrorhrous.,
J Oleo Sci, 2012
Pubmed ID: 22790171

String Representations

InChiKey (Click to copy)
DQUASIRQTBWOEF-FCUJZEAXSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38-39,41-42H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-,39-/m1/s1
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)/CC/C=C(\C)/C)=C(C)[C@@H](O)[C@@H]1O

Other Databases

PubChem CID
163031666
Carotenoid ID
CA00207

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 674.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.29
Molar Refractivity 187.29

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Created at
17th Nov 2021
Updated at
25th Nov 2021