Structure Database (LMSD)

Common Name
R.g.Keto-III
Systematic Name
1,1'-Dimethoxy-1,2,1',2'-tetrahydro-psi,psi-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070492
Formula
C42H60O4
Exact Mass
Calculate m/z
628.44916
Status
Curated
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
Rhodopila globiformis (#1071)
Alphaproteobacteria (#28211)
Bacterial carotenoids. XLII. New keto-carotenoids from Rhodopseudomonas globiformis (Rhodospirillaceae).,
Acta Chem Scand, 1973
Pubmed ID: 4778251

String Representations

InChiKey (Click to copy)
YYCQFETXOGJFMD-IDPZBRFSSA-N
InChi (Click to copy)
InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
C(=C(/C)\C(=O)CCC(C)(C)OC)/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)CCC(C)(OC)C

Other Databases

KEGG ID
C16278
CHEBI ID
80415
PubChem CID
23724692
Carotenoid ID
CA00180

Calculated Physicochemical Properties

Heavy Atoms 46
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 736.00
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 11.57
Molar Refractivity 199.92

Admin

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