Structure Database (LMSD)

Common Name
Haloxanthin
Systematic Name
(2R,2'R)-2'-(3-Methylbut-2-enyl)-2-(3-methyl-1,3-peroxybutyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01080031
Formula
C50H74O4
Exact Mass
Calculate m/z
738.55871
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Kocuria rosea (#1275)
Actinomycetes (#1760)
Bacterial carotenoids 55. C50-carotenoids 25.† revised structures of carotenoids associated with membranes in psychrotrophic Micrococcus roseus,
Biochem Syst Ecol, 1997

String Representations

InChiKey (Click to copy)
LTZKXZZQHUUMDI-UCKCZTKQSA-N
InChi (Click to copy)
InChI=1S/C50H74O4/c1-38(2)31-34-45(49(11,12)51)35-32-43(7)29-19-27-41(5)25-17-23-39(3)21-15-16-22-40(4)24-18-26-42(6)28-20-30-44(8)33-36-46(50(13,14)52)47-37-48(9,10)54-53-47/h15-31,33,36,45-47,51-52H,32,34-35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+,47?/m0/s1
SMILES (Click to copy)
C(=C(/C)\C=C\[C@H](C1OOC(C)(C)C1)C(C)(C)O)/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@H](C/C=C(/C)\C)C(C)(O)C

Other Databases

PubChem CID
162933772
Carotenoid ID
CA00921

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 862.04
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 14.56
Molar Refractivity 236.94

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021