Structure Database (LMSD)

Common Name
Thonningine A
Systematic Name
Synonyms
LM ID
LMPK12160034
Formula
C23H18O8
Exact Mass
Calculate m/z
422.10017
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DHHUFQCTMOFVTD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3
SMILES (Click to copy)
C12OC(C(=C)C)=CC1=C(OC)C1C(O)=C(C3C=C4OCOC4=CC=3)C(=O)OC=1C=2OC

Other Databases

CHEBI ID
193491
METABOLOMICS ID
FLIHFCNF0001
PubChem CID
54715763

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 344.98
Topological Polar Surface Area 104.64
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 8
logP 5.59
Molar Refractivity 113.40

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Updated at
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