Structure Database (LMSD)

Common Name
4-Ketotorulene
Systematic Name
3',4'-Didehydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070563
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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
Myxococcus fulvus (#33)
Myxococcia (#32015)
On the utilization in vivo of lycopene and phytoene as precursors for the formation of carotenoid glucoside ester and on the regulation of carotenoid biosynthesis in Myxococcus fulvus.,
Eur J Biochem, 1975
Pubmed ID: 809283

String Representations

InChiKey (Click to copy)
PQLCIULTTLEVLF-DRTFDKPYSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
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/C=C(\C)/C=C/C=C(\C)/C)=C(C)C(=O)C1

Other Databases

PubChem CID
87442439
Carotenoid ID
CA00255

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 660.03
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.73
Molar Refractivity 183.78

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021