Structure Database (LMSD)

Common Name
2'-Hydroxyflexixanthin dimethyl ether
Systematic Name
2'-Hydroxy-3,1'-dimethoxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070577
Formula
C42H58O4
Exact Mass
Calculate m/z
626.43351
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
Micrococcus sp. (#1271)
Actinomycetes (#1760)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
CZVUBKOBPXNKSG-OVZHCKCYSA-N
InChi (Click to copy)
InChI=1S/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+
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/C=C(\C)/C=C/C(O)C(C)(OC)C)=C(C)C(=O)C1OC

Other Databases

PubChem CID
87443698
Carotenoid ID
CA00273

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 723.64
Topological Polar Surface Area 55.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.03
Molar Refractivity 199.16

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021