Structure Database (LMSD)

Common Name
Torularhodin methyl ester
Systematic Name
Methyl 3',4'-didehydro-β,psi-caroten-16'-oate
Synonyms
LM ID
LMPR01070587
Formula
C41H54O3
Exact Mass
Calculate m/z
594.407295
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
Protousnea (#235511)
Lecanoromycetes (#147547)
Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America,
Feddes Repertorium, 2005

String Representations

InChiKey (Click to copy)
YEWLELSMUHRXKD-SFCQWOQXSA-N
InChi (Click to copy)
InChI=1S/C41H54O3/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-26-36(6)40(43)44-10)17-11-12-18-32(2)20-15-24-35(5)27-28-39-37(7)29-38(42)30-41(39,8)9/h11-28,38,42H,29-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-27+,31-17+,32-18+,33-21+,34-23+,35-24+,36-26+/t38-/m1/s1
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=C(\C)/C(=O)OC)=C(C)C[C@H]1O

Other Databases

PubChem CID
163057294
Carotenoid ID
CA00284

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 694.91
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.96
Molar Refractivity 191.63

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021