Structure Database (LMSD)

O O O
Common Name
Rhodobacterioxanthin
Systematic Name
(13Z)-1,1'-Dimethoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-20-al
Synonyms
LM ID
LMPR01070480
Formula
C41H58O3
Exact Mass
Calculate m/z
598.438595
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)
NLSHXTJPFWTWFP-REIHPGBOSA-N
InChi (Click to copy)
InChI=1S/C41H58O3/c1-34(20-14-21-35(2)23-16-25-38(5)30-32-41(8,9)44-11)19-12-13-28-39(33-42)29-17-26-36(3)22-15-24-37(4)27-18-31-40(6,7)43-10/h12-29,33H,30-32H2,1-11H3/b13-12+,20-14+,22-15+,23-16+,27-18+,29-17+,34-19+,35-21+,36-26+,37-24+,38-25+,39-28+
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(C)OC)/C=C/C(/C)=C/C=C/C(/C=O)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC(OC)(C)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodobacter capsulatus (#1061)
Alphaproteobacteria (#28211)
A novel purple carotenoid, rhodobacterioxanthin, from Rhodobacter capsulatus,
CHEMICAL & PHARMACEUTICAL BULLETIN, 1997

Other Databases

PubChem CID
6442228
Carotenoid ID
CA00157

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 709.91
Topological Polar Surface Area 35.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 11.77
Molar Refractivity 194.82

Admin

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