Structure Database (LMSD)

Common Name
4'-Ethoxy-4-keto-beta-carotene
Systematic Name
4'-Ethoxy-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070941
Formula
C42H58O2
Exact Mass
Calculate m/z
594.44368
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
Pagurus bernhardus (#174397)
Malacostraca (#6681)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
VBRPGRIUDTVNFF-HOEKICHESA-N
InChi (Click to copy)
InChI=1S/C42H58O2/c1-12-44-40-28-30-42(10,11)38(36(40)7)26-24-34(5)22-16-20-32(3)18-14-13-17-31(2)19-15-21-33(4)23-25-37-35(6)39(43)27-29-41(37,8)9/h13-26,40H,12,27-30H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)C(OCC)CCC2(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
87442185
Carotenoid ID
CA00661

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 696.34
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.37
Molar Refractivity 193.58

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022