Structure Database (LMSD)

Common Name
3',4'-Epoxymonoanhydrobacterioruberin
Systematic Name
(2S,2'-,3'-,4'-)-3',4'-Epoxy-2-(3-hydroxy-3-methylbutyl)-2'-(3-methylbut-2-enyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01080038
Status
Active
Exact Mass
Calculate m/z
738.55871
Formula
C50H74O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
HKXMBXXNJAICIG-TVOYLSQCSA-N
InChi (Click to copy)
InChI=1S/C50H74O4/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1
SMILES (Click to copy)
C(=C(/C)\C=C\[C@H](CCC(C)(O)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)/C1OC1C(C/C=C(/C)\C)C(C)(O)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Haloferax volcanii (#2246)
Halobacteria (#183963)
Three dodecaene C50-carotenoids from halophilic bacteria,
Phytochemistry, 1995

Other Databases

PubChem CID
139586656
Carotenoid ID
CA00922

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 862.04
Topological Polar Surface Area 73.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 13.88
Molar Refractivity 237.76

Admin

Created at
17th Nov 2021
Updated at
4th Dec 2021