Structure Database (LMSD)

Common Name
3'-Hydroxyechinenone
Systematic Name
(3'R)-3'-Hydroxy-β,β-caroten-4-one
Synonyms
  • (3'R)-3'-Hydroxyechinenone
  • Asteroidenone
  • 3'-OH-Echinenone
LM ID
LMPR01070098
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Synechocystis sp. PCC 6803 (#1148)
Cyanophyceae (#3028117)
Carotenoids and carotenogenesis in cyanobacteria: unique ketocarotenoids and carotenoid glycosides.,
Cell Mol Life Sci, 2007
Pubmed ID: 17643187

String Representations

InChiKey (Click to copy)
ZRCXVNZZDQGBQT-BANQPSJHSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1
SMILES (Click to copy)
C1C(=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/C2=C(C[C@H](CC2(C)C)O)C)C(C)(C)C1)C

Other Databases

KEGG ID
C15965
CHEBI ID
80214
LIPIDBANK ID
VCA1016
PubChem CID
16061233
Carotenoid ID
CA00475
PDB ID
EQ3

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.04
Molar Refractivity 183.68

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Created at
-
Updated at
5th Oct 2022