Structure Database (LMSD)

O O O OH OH HO HO
Common Name
1'-(beta-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1',2'-dihydro-beta,psi-caroten-2-one
Systematic Name
1'-(β-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1',2'-dihydro-β,psi-caroten-2-one
Synonyms
LM ID
LMPR01070579
Formula
C46H62O7
Exact Mass
Calculate m/z
726.449555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
WCJRTUFWFLRDJF-PHTQYGCTSA-N
InChi (Click to copy)
InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1
SMILES (Click to copy)
C1(=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(\C)/C=C/CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)(C)C)=C(C)C=C1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Meiothermus ruber (#277)
Deinococci (#188787)
Carotenoid glycoside esters from the thermophilic bacterium meiothermusruber,
J Nat Prod, 1999
Pubmed ID: 10395503

Other Databases

PubChem CID
25137698
Carotenoid ID
CA00267

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 804.21
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.53
Molar Refractivity 221.36

Admin

Created at
17th Nov 2021
Updated at
29th Nov 2021