Structure Database (LMSD)

Common Name
Trisanhydrobacterioruberin
Systematic Name
2,2'-Bis(3-methylbut-2-enyl)-3,4,3',4'-tetradehydro-1,2-dihydro-psi,psi-caroten-1-ol
Synonyms
LM ID
LMPR01080023
Formula
C50H70O
Exact Mass
Calculate m/z
686.542665
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halobacterium salinarum (#2242)
Halobacteria (#183963)
Identification of carotenoids with high antioxidant capacity produced by extremophile microorganisms.,
World J Microbiol Biotechnol, 2012
Pubmed ID: 22805960

String Representations

InChiKey (Click to copy)
ITKQGMYWKIZFRV-IHSOVVFFSA-N
InChi (Click to copy)
InChI=1S/C50H70O/c1-39(2)31-35-48(41(5)6)36-33-46(11)29-19-27-44(9)25-17-23-42(7)21-15-16-22-43(8)24-18-26-45(10)28-20-30-47(12)34-38-49(50(13,14)51)37-32-40(3)4/h15-34,36,38,49,51H,35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,38-34+,42-21+,43-22+,44-25+,45-26+,46-29+,47-30+
SMILES (Click to copy)
C(=C(/C)\C=C\C(C/C=C(\C)/C)C(C)(O)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)=C(\C)/C

Other Databases

PubChem CID
171121278
Carotenoid ID
CA00926

Calculated Physicochemical Properties

Heavy Atoms 51
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 840.11
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 15.28
Molar Refractivity 233.29

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021