Structure Database (LMSD)

Common Name
Tephrinone
Systematic Name
Synonyms
LM ID
LMPK12140171
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NISHDQWTPMJBJI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(C/C=C(\C)/C)C2OC(C3C=CC=CC=3)CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
187002
METABOLOMICS ID
FL2FA9NI0008
PubChem CID
156589

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 327.02
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.62
Molar Refractivity 96.55

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Updated at
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