Structure Database (LMSD)

Common Name
15Z-Spheroiden
Systematic Name
(15Z)-1-Methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene
Synonyms
  • 15-cis-Spheroidene
LM ID
LMPR01070428
Formula
C41H60O
Exact Mass
Calculate m/z
568.464415
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cereibacter sphaeroides (#1063)
Alphaproteobacteria (#28211)
Triplet-state conformational changes in 15-cis-spheroidene bound to the reaction center from Rhodobacter sphaeroides 2.4.1 as revealed by time-resolved EPR spectroscopy: strengthened hypothetical mechanism of triplet-energy dissipation.,
Biochemistry, 2006
Pubmed ID: 16475794

String Representations

InChiKey (Click to copy)
FJOCMTHZSURUFA-LPGJJEOCSA-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(/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(OC)(C)C)=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C

Other Databases

PubChem CID
448343
Carotenoid ID
CA00082

Calculated Physicochemical Properties

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

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021