Structure Database (LMSD)

Common Name
Bacteriorubuxanthin
Systematic Name
(3R)-1'-Methoxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-3-ol
Synonyms
LM ID
LMPR01070144
Formula
C41H58O2
Exact Mass
Calculate m/z
582.44368
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erythrobacter longus (#1044)
Alphaproteobacteria (#28211)
Monocyclic cross-conjugated carotenal from an aerobic photosynthetic bacterium, Erythrobacter longus,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
GAAUKUIZPJJYDM-GWHBIDJVSA-N
InChi (Click to copy)
InChI=1S/C41H58O2/c1-32(20-14-22-34(3)23-15-24-35(4)26-17-29-41(9,10)43-11)18-12-13-19-33(2)21-16-25-36(5)27-28-39-37(6)30-38(42)31-40(39,7)8/h12-28,38,42H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)CC1(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/CC(C)(C)OC

Other Databases

LIPIDBANK ID
VCA1062
PubChem CID
16061260
Carotenoid ID
CA00218

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 691.40
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.94
Molar Refractivity 192.08

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Created at
-
Updated at
5th Mar 2021