Structure Database (LMSD)

Common Name
3,4-Dihydrospheroidenone
Systematic Name
1-Methoxy-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one
Synonyms
LM ID
LMPR01070155
Formula
C41H60O2
Exact Mass
Calculate m/z
584.45933
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Roseobacter denitrificans (#2434)
Alphaproteobacteria (#28211)
Light-induced changes of carotenoid pigments in anaerobic cells of the aerobic photosynthetic bacterium,
Arch. Microbiol, 1991

String Representations

InChiKey (Click to copy)
DJIIRPBYUKDNJH-ZZFFCQPYSA-N
InChi (Click to copy)
InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-30H,14,17,22,28,31-32H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
SMILES (Click to copy)
CC(C)(OC)C(=O)CC/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=C(\C)/CC/C=C(\C)/C

Other Databases

LIPIDBANK ID
VCA1073
PubChem CID
16061270
Carotenoid ID
CA00182

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 703.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.48
Molar Refractivity 192.84

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Created at
-
Updated at
22nd Mar 2024