Structure Database (LMSD)

Common Name
C.p.473 glucoside
Systematic Name
(2R,2'S)-2-[(4-β-D-Glucopyranosyloxy)-3-methylbut-2-enyl]-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-1'-ol
Synonyms
LM ID
LMPR01080044
Formula
C56H82O7
Exact Mass
Calculate m/z
866.606055
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
Curtobacterium poinsettiae (#159612)
Actinomycetes (#1760)
Isolation of a new carotenoid and two new carotenoid glycosides from Curtobacterium flaccumfaciens pvar poinsettiae,
Helv Chim Acta, 2000

String Representations

InChiKey (Click to copy)
LGDWPFWIHIKTNI-TUUKLCLDSA-N
InChi (Click to copy)
InChI=1S/C56H82O7/c1-39(2)27-32-48(56(12,13)61)34-28-43(6)25-18-24-42(5)23-16-21-40(3)19-14-15-20-41(4)22-17-26-44(7)30-36-49-46(9)31-35-47(55(49,10)11)33-29-45(8)38-62-54-53(60)52(59)51(58)50(37-57)63-54/h14-30,34,36,47-48,50-54,57-61H,31-33,35,37-38H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,40-19+,41-20+,42-23+,43-25+,44-26+,45-29+/t47-,48-,50+,51+,52-,53+,54+/m0/s1
SMILES (Click to copy)
[C@@H](/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/C1C(C)(C)[C@@H](C/C=C(\C)/CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)CCC=1C)(C/C=C(\C)/C)C(C)(O)C

Other Databases

PubChem CID
101048435
Carotenoid ID
CA00934

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 2
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 977.21
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 13.99
Molar Refractivity 268.81

Admin

Created at
17th Nov 2021
Updated at
7th Dec 2021