Structure Database (LMSD)

Common Name
Torularhodin
Systematic Name
3',4'-Didehydro-β,psi-caroten-16'-oic acid
Synonyms
LM ID
LMPR01070586
Formula
C40H52O2
Exact Mass
Calculate m/z
564.39673
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Rhodotorula babjevae (#86837)
Microbotryomycetes (#162481)
Torularhodin and torulene are the major contributors to the carotenoid pool of marine Rhodosporidium babjevae (Golubev).,
J Ind Microbiol Biotechnol, 2006
Pubmed ID: 16341835
Discina gigas (#1032678)
Pezizomycetes (#147549)
Investigations on carotenoids in fungi. VI. Representatives of the Helvellaceae and Morchellaceae

String Representations

InChiKey (Click to copy)
NESPPCWGYRQEJQ-VATUXEBJSA-N
InChi (Click to copy)
InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+
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=C(\C)/C(=O)O)=C(C)CC1

Other Databases

PubChem CID
5281248
Carotenoid ID
CA00283

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 668.82
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.61
Molar Refractivity 185.35

Admin

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