Structure Database (LMSD)

Common Name
2'-Hydroxyflexixanthin trimethyl ether
Systematic Name
3,1',2'-Trimethoxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070578
Formula
C43H60O4
Exact Mass
Calculate m/z
640.44916
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
Micrococcus sp. (#1271)
Actinomycetes (#1760)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
ZUECSZNFGDSAJE-WADUVYEXSA-N
InChi (Click to copy)
InChI=1S/C43H60O4/c1-32(21-16-23-34(3)24-18-26-36(5)28-30-40(46-12)43(9,10)47-13)19-14-15-20-33(2)22-17-25-35(4)27-29-38-37(6)41(44)39(45-11)31-42(38,7)8/h14-30,39-40H,31H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,32-19+,33-20+,34-23+,35-25+,36-26+
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(OC)C(C)(OC)C)=C(C)C(=O)C1OC

Other Databases

PubChem CID
171118922
Carotenoid ID
CA00274

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 740.94
Topological Polar Surface Area 44.76
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 11.68
Molar Refractivity 203.95

Admin

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