Structure Database (LMSD)

O O
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
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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

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

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