Structure Database (LMSD)

Common Name
Agehoustin D
Systematic Name
Synonyms
LM ID
LMPK12111504
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
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)
NZPHQXJGYPDNMC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c1-25-12-7-9(16(26-2)15(24)17(12)27-3)11-8-10(22)13-14(23)19(28-4)21(30-6)20(29-5)18(13)31-11/h7-8,23-24H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=C(O)C(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
196626
METABOLOMICS ID
FL3FGLNS0006
PubChem CID
13914993

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 368.86
Topological Polar Surface Area 126.05
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 3.82
Molar Refractivity 110.67

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Updated at
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