Structure Database (LMSD)

Common Name
Thonningine B
Systematic Name
Synonyms
LM ID
LMPK12160033
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
Status
Active
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)
JFOIHGHOZIMXTP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3
SMILES (Click to copy)
C12OC(C(=C)C)=CC1=C(OC)C1C(O)=C(C3C=CC(OC)=CC=3)C(=O)OC=1C=2OC

Other Databases

CHEBI ID
193357
METABOLOMICS ID
FLIHFANF0001
PubChem CID
54715762

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 4
Rotatable Bonds 5
Van der Waals Molecular Volume 348.55
Topological Polar Surface Area 91.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.87
Molar Refractivity 113.83

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Updated at
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