Structure Database (LMSD)

Common Name
Heteroartonin A
Systematic Name
Synonyms
LM ID
LMPK12110909
Formula
C26H28O7
Exact Mass
Calculate m/z
452.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
ONBLHZQNAGITBB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O7/c1-13(2)6-8-16-23(30)18(12-20(29)26(16)32-5)25-17(9-7-14(3)4)24(31)22-19(28)10-15(27)11-21(22)33-25/h6-7,10-12,27-30H,8-9H2,1-5H3
SMILES (Click to copy)
C12C(=O)C(C/C=C(\C)/C)=C(C3C=C(O)C(OC)=C(C/C=C(\C)/C)C=3O)OC=1C=C(O)C=C2O

Other Databases

HMDB ID
HMDB0041323
CHEBI ID
169804
METABOLOMICS ID
FL3FALNI0020
PubChem CID
15231526

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 423.71
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.21
Molar Refractivity 127.51

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Updated at
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