Structure Database (LMSD)

Common Name
R.g.Keto-II
Systematic Name
1,1'-Dimethoxy-3',4'-didehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-4-one
Synonyms
LM ID
LMPR01070491
Formula
C42H60O3
Exact Mass
Calculate m/z
612.454245
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
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)
KSAQIRSWZGLSET-BOIKDPEESA-N
InChi (Click to copy)
InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+
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=C/CC(C)(OC)C

Other Databases

PubChem CID
87442067
Carotenoid ID
CA00175
PDB ID
I7D

Calculated Physicochemical Properties

Heavy Atoms 45
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 727.21
Topological Polar Surface Area 35.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 12.16
Molar Refractivity 199.44

Admin

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