Structure Database (LMSD)

Common Name
Thiothece-484
Systematic Name
Methyl 1'-methoxy-4'-oxo-1',2'-dihydro-chi,psi-caroten-16 (or 17 or 18)-oate
Synonyms
LM ID
LMPR01070623
Formula
Exact Mass
Calculate m/z
622.40221
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thiocystis gelatinosa (#46450)
Gammaproteobacteria (#1236)
Bacterial carotenoids. 33. Carotenoids of thiorhodaceae 9. The structures of the carotenoids of the rhodopinal series.,
Acta Chem Scand, 1970
Pubmed ID: 5507481

String Representations

InChiKey (Click to copy)
BMUXIZRXKLVBBN-MQHHHOMYSA-N
InChi (Click to copy)
InChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+
SMILES (Click to copy)
C1(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)CCC(C)(OC)C)=CC=C1C(=O)OC

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 707.46
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 11.12
Molar Refractivity 197.48

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Created at
17th Nov 2021
Updated at
1st Dec 2021