Structure Database (LMSD)

O O
Common Name
1-Methoxy-3,4-didehydrolycopen-20-al
Systematic Name
1-Methoxy-3,4-didehydro-1,2-dihydro-psi,psi-caroten-20-al
Synonyms
LM ID
LMPR01070478
Formula
C41H56O2
Exact Mass
Calculate m/z
580.42803
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)
MBLLNIOSKJLQAZ-LGSWQRKSSA-N
InChi (Click to copy)
InChI=1S/C41H56O2/c1-34(2)19-13-21-36(4)23-15-25-37(5)24-14-22-35(3)20-11-12-30-40(33-42)31-17-28-38(6)26-16-27-39(7)29-18-32-41(8,9)43-10/h11-12,14-20,22-31,33H,13,21,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,29-18+,31-17+,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-
SMILES (Click to copy)
C(=C(/C)\C=C\CC(C)(OC)C)/C=C/C(/C)=C/C=C/C(/C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodoblastus acidophilus (#1074)
Alphaproteobacteria (#28211)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
87442408
Carotenoid ID
CA00161

Calculated Physicochemical Properties

Heavy Atoms 43
Rings
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 698.48
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.03
Molar Refractivity 192.65

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021