Structure Database (LMSD)

Common Name
4,4'-Diketolycopene
Systematic Name
psi,psi-Carotene-4,4'-dione
Synonyms
LM ID
LMPR01070484
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
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)
The carotenoids of Myxococcus fulvus (Myxobacterales),
Archiv für Mikrobiologie, 1971

String Representations

InChiKey (Click to copy)
MZQCGFHMKFDRKJ-CATRKCNMSA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-31(2)27-29-39(41)37(9)25-15-23-35(7)21-13-19-33(5)17-11-12-18-34(6)20-14-22-36(8)24-16-26-38(10)40(42)30-28-32(3)4/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
SMILES (Click to copy)
C(=C(/C)\C(=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(\C)/C=C/C=C(\C)/C(=O)C/C=C(\C)/C

Other Databases

PubChem CID
87443682
Carotenoid ID
CA00183

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 678.54
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.30
Molar Refractivity 186.35

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021