Structure Database (LMSD)

Common Name
Flavuxanthin
Systematic Name
2,2'-Bis-(4-hydroxy-3-methylbut-2-enyl)-1,16,1',16'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene
Synonyms
LM ID
LMPR01080027
Formula
C50H72O2
Exact Mass
Calculate m/z
704.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Corynebacterium glutamicum (#1718)
Actinomycetes (#1760)
Detailed biosynthetic pathway to decaprenoxanthin diglucoside in Corynebacterium glutamicum and identification of novel intermediates.,
Arch Microbiol, 2001
Pubmed ID: 11511870

String Representations

InChiKey (Click to copy)
AYPYRCXQBMEHMB-YHYHROLUSA-N
InChi (Click to copy)
InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+
SMILES (Click to copy)
C(=C(/C)\CCC(C/C=C(/CO)\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)/CCC(C/C=C(/CO)\C)C(C)=C

Other Databases

CHEBI ID
139515
PubChem CID
122706041
Carotenoid ID
CA00917

Calculated Physicochemical Properties

Heavy Atoms 52
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 851.54
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.62
Molar Refractivity 235.22

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