Structure Database (LMSD)

Common Name
C.p.450 glucoside
Systematic Name
(2R,2'R)-2-[(4-β-D-Glucopyranosyloxy)-3-methylbut-2-enyl]-2'-[(4-hydroxy)-3-methylbut-2-enyl]-β,β-carotene
Synonyms
LM ID
LMPR01080041
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)
UCVXTUCEDYVMOY-BTPWPWNQSA-N
InChi (Click to copy)
InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-47,50-54,57-61H,27-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46-,47-,50+,51+,52-,53+,54+/m0/s1
SMILES (Click to copy)
[C@@H]1(C/C=C(\C)/CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)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/C2=C(C)CC[C@H](C/C=C(\C)/CO)C2(C)C)=C(C)CC1

Other Databases

PubChem CID
162937927
Carotenoid ID
CA00933

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 3
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 967.49
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 13.83
Molar Refractivity 266.72

Admin

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