Structure Database (LMSD)

Common Name
Citroxanthin
Systematic Name
5,8-Epoxy-5,8-dihydro-β,β-carotene
Synonyms
  • Mutatochrome
  • Flavacin
LM ID
LMPR01070277
Formula
C40H56O
Exact Mass
Calculate m/z
552.433116
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calendula officinalis (#41496)
Magnoliopsida (#3398)
Studies in carotenogenesis. 13. The carotenoids of the flower petals of Calendula officinalis.,
Biochem J, 1954
Pubmed ID: 13198857

String Representations

InChiKey (Click to copy)
GFPJSSAOISEBQL-FZKBJVJCSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
SMILES (Click to copy)
C12C(C)(C)CCCC1(C)OC(/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)C=2

Other Databases

KEGG ID
C08605
HMDB ID
HMDB0036869
CHEBI ID
7037
PubChem CID
5281246
Carotenoid ID
CA00397

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 645.87
Topological Polar Surface Area 11.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 12.39
Molar Refractivity 181.94

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Created at
-
Updated at
7th Feb 2024