Structure Database (LMSD)

Common Name
Dihydrobisanhydrobacterioruberin
Systematic Name
(2S,2'S)-2,2'-Bis-(3-methylbut-2-enyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01080026
Formula
C50H74O2
Exact Mass
Calculate m/z
706.56888
Status
Curated
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
Haloarcula japonica (#29282)
Halobacteria (#183963)
Complete biosynthetic pathway of the C50 carotenoid bacterioruberin from lycopene in the extremely halophilic archaeon Haloarcula japonica.,
J Bacteriol, 2015
Pubmed ID: 25712483

String Representations

InChiKey (Click to copy)
DBVNNKGZPLOLDX-VFYNWLBVSA-N
InChi (Click to copy)
InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
SMILES (Click to copy)
C(=C(/C)\C=C\[C@H](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)/CC[C@H](C/C=C(/C)\C)C(C)(O)C

Other Databases

CHEBI ID
87161
PubChem CID
91819926
Carotenoid ID
CA01194

Calculated Physicochemical Properties

Heavy Atoms 52
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 854.18
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 14.84
Molar Refractivity 235.31

Admin

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