Structure Database (LMSD)

Common Name
4'-Hydroxyechinenone
Systematic Name
4'-Hydroxy-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070778
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Fusinus (#6487)
Gastropoda (#6448)
Carotenoids of shellfishes—VIII. Comparative biochemical studies of carotenoids in three species of spindle shell, Fusinus perplexus, F. perplexus ferrugineus and F. forceps,
Comparative Biochemistry and Physiology, 1986

String Representations

InChiKey (Click to copy)
RONAGRFBGGXGHB-DKLMTRRASA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C1C(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/C2=C(C)C(O)CCC2(C)C)=C(C)C(=O)C1

Other Databases

CHEBI ID
140610
PubChem CID
11757672
Carotenoid ID
CA00476

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
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

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021