Structure Database (LMSD)

Common Name
Artonin T
Systematic Name
Synonyms
LM ID
LMPK12111523
Formula
C26H26O7
Exact Mass
Calculate m/z
450.167855
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)
WGHQJSXSGKUCQL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O7/c1-11(2)6-7-13-21(28)20-18-15(26(3,4)33-25(18)23(13)30)10-14-22(29)19-16(27)8-12(31-5)9-17(19)32-24(14)20/h6,8-9,15,27-28,30H,7,10H2,1-5H3
SMILES (Click to copy)
C12C(=O)C3CC4C(C)(C)OC5=C(O)C(C/C=C(\C)/C)=C(O)C(C=3OC=1C=C(OC)C=C2O)=C45

Other Databases

HMDB ID
HMDB0029905
CHEBI ID
176137
METABOLOMICS ID
FL3FRNNF0005
PubChem CID
44258664

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 401.63
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.09
Molar Refractivity 124.37

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Updated at
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