Structure Database (LMSD)

Common Name
Spheroidene
Systematic Name
Synonyms
LM ID
LMPR01070119
Formula
C41H60O
Exact Mass
Calculate m/z
568.464415
Status
Active
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
Cereibacter sphaeroides (#1063)
Alphaproteobacteria (#28211)
Purification and biochemical characterization of a hydroxyneurosporene desaturase involved in the biosynthetic pathway of the carotenoid spheroidene in Rhodobacter sphaeroides.,
J Bacteriol, 1997
Pubmed ID: 9393712

String Representations

InChiKey (Click to copy)
FJOCMTHZSURUFA-AXYGSFPTSA-N
InChi (Click to copy)
InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
SMILES (Click to copy)
C(/CC(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
C15900
CHEBI ID
35330
LIPIDBANK ID
VCA1037
PubChem CID
6368932
Carotenoid ID
CA00081
PDB ID
7OT

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 694.97
Topological Polar Surface Area 9.23
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 13.07
Molar Refractivity 192.36

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Created at
-
Updated at
24th Nov 2021