Structure Database (LMSD)

Common Name
Agecorynin G
Systematic Name
Synonyms
LM ID
LMPK12111289
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
LYGDVJBJNCXPRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-24-14-7-10(18(26-3)17(23)19(14)27-4)12-8-11(22)16-13(30-12)9-15(25-2)20(28-5)21(16)29-6/h7-9,23H,1-6H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC)=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL3FELNS0009
PubChem CID
44258539

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 360.07
Topological Polar Surface Area 105.82
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 9
logP 4.12
Molar Refractivity 109.00

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Updated at
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