Structure Database (LMSD)

Common Name
Bacterioruberin monoglucoside
Systematic Name
(2S,2'S)-2-(3-Glucosyloxy-3-methylbutyl)-2'-(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01080036
Formula
C56H86O9
Exact Mass
Calculate m/z
902.627185
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
Kocuria rosea (#1275)
Actinomycetes (#1760)
Bacterial carotenoids 55. C50-carotenoids 25.† revised structures of carotenoids associated with membranes in psychrotrophic Micrococcus roseus,
Biochem Syst Ecol, 1997

String Representations

InChiKey (Click to copy)
POVGDUDBCMCUCT-OITKYQALSA-N
InChi (Click to copy)
InChI=1S/C56H86O9/c1-40(23-17-25-42(3)27-19-29-44(5)31-33-46(55(11,12)62)35-37-53(7,8)61)21-15-16-22-41(2)24-18-26-43(4)28-20-30-45(6)32-34-47(56(13,14)63)36-38-54(9,10)65-52-51(60)50(59)49(58)48(39-57)64-52/h15-34,46-52,57-63H,35-39H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47-,48-,49-,50+,51-,52+/m1/s1
SMILES (Click to copy)
C(=C(/C)\C=C\[C@H](CCC(C)(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)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@H](CCC(O)(C)C)C(C)(O)C

Other Databases

PubChem CID
102060411
Carotenoid ID
CA00924

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 1
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 1009.79
Topological Polar Surface Area 162.14
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 13.12
Molar Refractivity 274.89

Admin

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