Structure Database (LMSD)

Common Name
Decaprenoxanthin
Systematic Name
(2R,6R,2'R,6'R)-2,2-bis(4-hydroxy-3-methyl- 2-butenyl)-ε,ε-carotene
Synonyms
LM ID
LMPR01080070
Formula
C50H72O2
Exact Mass
Calculate m/z
704.55323
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Curtobacterium flaccumfaciens (#2035)
Actinomycetes (#1760)
Bacterial carotenoids. XLVII. C50-carotenoids. 15. Absolute configuration of decaprenoxanthin.,
Acta Chem Scand B, 1975
Pubmed ID: 1202891

String Representations

InChiKey (Click to copy)
FMUTWECJHLYSSS-XUYZKQIISA-N
InChi (Click to copy)
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
SMILES (Click to copy)
C(/CO)(\C)=C\C[C@H]1CC=C(C)[C@@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC[C@H](C/C=C(\C)/CO)C2(C)C)C1(C)C

Other Databases

CHEBI ID
191295
PubChem CID
6443309

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 832.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.00
Molar Refractivity 230.90

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Created at
21st Mar 2024
Updated at
21st Mar 2024