Structure Database (LMSD)

Common Name
R.g.Keto-VII
Systematic Name
1'-Hydroxy-1-methoxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-one
Synonyms
LM ID
LMPR01070496
Formula
C41H62O3
Exact Mass
Calculate m/z
602.469895
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)
ROEFDDKNUCSGSE-OXSCYCTNSA-N
InChi (Click to copy)
InChI=1S/C41H62O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+
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)/CC/C=C(\C)/CCCC(C)(O)C

Other Databases

PubChem CID
87443238
Carotenoid ID
CA00173

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 715.19
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.96
Molar Refractivity 194.84

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