Structure Database (LMSD)

Common Name
Ketospirilloxanthin
Systematic Name
1,1'-Dimethoxy-3,4,3',4'-tetrahydro-1,2,1',2'-tetrahydro-psi,psi-caroten-2-one
Synonyms
  • 2-Oxospirilloxanthin
LM ID
LMPR01070153
Formula
C42H58O3
Exact Mass
Calculate m/z
610.438596
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cereibacter sphaeroides (#1063)
Alphaproteobacteria (#28211)
Bacterial Carotenoids. XV. On the Constitution of the Minor Carotenoids of Rhodopseudomonas. 5. The Structures of P518 (2,2'-Diketo-spirilloxanthin), OH-R (OH-Spheroidenone), and OH-Y (OH-Spheroidene),
Acta Chem Scand, 1964

String Representations

InChiKey (Click to copy)
AUIMFBMJZYMMRO-MRLRKSOKSA-N
InChi (Click to copy)
InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
SMILES (Click to copy)
CC(C)(OC)C(=O)/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=C/CC(C)(OC)C

Other Databases

KEGG ID
C15884
CHEBI ID
64792
LIPIDBANK ID
VCA1071
PubChem CID
16061269
Carotenoid ID
CA00174

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 724.57
Topological Polar Surface Area 35.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 11.94
Molar Refractivity 199.35

Admin

Created at
-
Updated at
2nd Apr 2025