Structure Database (LMSD)

Common Name
Spheroidenone
Systematic Name
Synonyms
LM ID
LMPR01070121
Formula
C41H58O2
Exact Mass
Calculate m/z
582.44368
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
ZQFURSYWJPLAJR-FZFXUSNISA-N
InChi (Click to copy)
InChI=1S/C41H58O2/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/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
SMILES (Click to copy)
C(/C(=O)C(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(/CC/C=C(\C)/C)\C)/C)\C)\C)\C

Other Databases

KEGG ID
C15903
CHEBI ID
62480
LIPIDBANK ID
VCA1039
PubChem CID
5366412
Carotenoid ID
CA00165

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 701.12
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.25
Molar Refractivity 192.75

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Created at
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Updated at
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