Structure Database (LMSD)

Common Name
Zeaxanthin dimethyl ether
Systematic Name
3,3'-Dimethoxy-β,β-carotene
Synonyms
LM ID
LMPR01070661
Formula
C42H60O2
Exact Mass
Calculate m/z
596.45933
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Methyläther von Carotinoiden. Konfiguration des Azafrins,
Helv Chim Acta, 1965

String Representations

InChiKey (Click to copy)
BEKXYCLKRAXDOV-HOEKICHESA-N
InChi (Click to copy)
InChI=1S/C42H60O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-26,37-38H,27-30H2,1-12H3/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)CC(OC)CC2(C)C)=C(C)CC1OC

Other Databases

PubChem CID
59679773
Carotenoid ID
CA00380

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 698.98
Topological Polar Surface Area 18.46
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 12.43
Molar Refractivity 194.78

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021