Structure Database (LMSD)

Common Name
Tithonine
Systematic Name
Synonyms
LM ID
LMPK12110044
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
QPWBUKXPEDEBQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-11-4-5-12-13(18)9-16(22-17(12)8-11)10-3-6-15(21-2)14(19)7-10/h3-9,19H,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=CC(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3F1CNS0003
PubChem CID
10379917

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

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Updated at
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