Structure Database (LMSD)

Common Name
Agehoustin G
Systematic Name
Synonyms
LM ID
LMPK12111284
Formula
C20H20O8
Exact Mass
Calculate m/z
388.11582
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XXRUPCWFCYTCAP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O8/c1-23-12-8-15(25-3)14(24-2)6-10(12)13-7-11(21)18-16(28-13)9-17(26-4)20(27-5)19(18)22/h6-9,22H,1-5H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(OC)=CC(OC)=C(OC)C=3)=CC(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL3FELNS0004
PubChem CID
13939321
NP-MRD ID(NMR)
NP0212977

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 333.98
Topological Polar Surface Area 96.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 4.11
Molar Refractivity 102.45

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Updated at
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