Structure Database (LMSD)

Common Name
1'-Hydroxytorulene
Systematic Name
3',4'-Didehydro-1',2'-dihydro-β,psi-caroten-1'-ol
Synonyms
LM ID
LMPR01070514
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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
Cereibacter sphaeroides (#1063)
Alphaproteobacteria (#28211)
Purification and biochemical characterization of a hydroxyneurosporene desaturase involved in the biosynthetic pathway of the carotenoid spheroidene in Rhodobacter sphaeroides.,
J Bacteriol, 1997
Pubmed ID: 9393712

String Representations

InChiKey (Click to copy)
JLURGIFQNZBRAB-CJXMTMHDSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+
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/CC(C)(O)C)=C(C)CC1

Other Databases

KEGG ID
C15860
CHEBI ID
80134
PubChem CID
23724599
Carotenoid ID
CA00217

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 665.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 12.03
Molar Refractivity 185.38

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021