Structure Database (LMSD)

HO OH O O HO OH OH O
Common Name
4-Ketomyxol 2'-fucoside
Systematic Name
(3R,2'S)-3,1'-Hydroxy-2'-(α-L-Fucosyl)-3',4'-didehydro-1',2'-dihydro-β,psi-carotene-4-one
Synonyms
LM ID
LMPR01070583
Formula
C46H64O8
Exact Mass
Calculate m/z
744.46012
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)
GYSHFNPXXPCKGU-HSODLQDZSA-N
InChi (Click to copy)
InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44-/m0/s1
SMILES (Click to copy)
C1C(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@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O2)C(C)(O)C)=C(C)C(=O)[C@H]1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Anabaena (#1163)
Carotenoids and carotenogenesis in cyanobacteria: unique ketocarotenoids and carotenoid glycosides.,
Cell Mol Life Sci, 2007
Pubmed ID: 17643187

Other Databases

KEGG ID
C15942
CHEBI ID
80195
PubChem CID
23724613
Carotenoid ID
CA00963

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 815.64
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 10.01
Molar Refractivity 223.36

Admin

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