Structure Database (LMSD)

O OH O OH OH HO HO
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

Main

Classification

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

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Curtobacterium flaccumfaciens pv. poinsettiae (#159612)
Actinomycetia (#1760)
Isolation of a new carotenoid and two new carotenoid glycosides from Curtobacterium flaccumfaciens pvar poinsettiae,
Helv Chim Acta, 2000

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