Structure Database (LMSD)

Common Name
Corniculatusin 3-alpha-L-arabinofuranoside
Systematic Name
Synonyms
LM ID
LMPK12113204
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dryas octopetala (#57948)
Magnoliopsida (#3398)
Flavonol glycosides from Dryas octopetala.,
J Nat Prod, 1984
Pubmed ID: 6512533
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DYNQYIRMFWJOJH-OQHWTSBZSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-30-18-11(26)5-10(25)13-15(28)20(33-21-16(29)14(27)12(6-22)31-21)17(32-19(13)18)7-2-3-8(23)9(24)4-7/h2-5,12,14,16,21-27,29H,6H2,1H3/t12-,14-,16+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0011
PubChem CID
44260003

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.44
Molar Refractivity 112.17

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Created at
-
Updated at
21st May 2020