Structure Database (LMSD)

Common Name
1',2'-Dihydro-4,2'-diketotorulene
Systematic Name
3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-4,2'-dione
Synonyms
LM ID
LMPR01070564
Formula
Exact Mass
Calculate m/z
564.39673
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxococcus fulvus (#33)
Myxococcia (#32015)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
WVGXAWXOFYFVCL-HXUYHKCISA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-30(2)38(41)27-25-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-26-37-36(8)39(42)28-29-40(37,9)10/h11-27,30H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+
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(=O)C(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 668.82
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 10.99
Molar Refractivity 184.19

Admin

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