Structure Database (LMSD)

Common Name
Agecorynin B
Systematic Name
Synonyms
LM ID
LMPK12140687
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PKKWZACWYPOGSA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OC)C4OCOC=4C=3)CC(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL2FGGNS0001
PubChem CID
42608126

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 97.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 3.16
Molar Refractivity 104.08

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Updated at
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