Structure Database (LMSD)

Common Name
Anguvetin
Systematic Name
Synonyms
LM ID
LMPK12120470
Formula
C24H24O5
Exact Mass
Calculate m/z
392.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AJLNIEILVUYJPG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O5/c1-15-22(27)18(14-17-10-6-7-11-19(17)25)23(28)21(24(15)29-2)20(26)13-12-16-8-4-3-5-9-16/h3-11,25,27-28H,12-14H2,1-2H3
SMILES (Click to copy)
C1(O)C(C)=C(OC)C(C(=O)CCC2C=CC=CC=2)=C(O)C=1CC1C(O)=CC=CC=1

Other Databases

METABOLOMICS ID
FL1DA9NC0004
PubChem CID
158308

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 371.53
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.53
Molar Refractivity 111.07

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Updated at
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