Structure Database (LMSD)

Common Name
Tephrorianin
Systematic Name
Synonyms
LM ID
LMPK12110165
Formula
C24H20O7
Exact Mass
Calculate m/z
420.120905
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)
SEEMOEHWVXEBAV-QINSGFPZSA-N
InChi (Click to copy)
InChI=1S/C24H20O7/c1-13(25)31-24(2,3)12-15-20-19(30-23(15)27)11-18(28-4)21-16(26)10-17(29-22(20)21)14-8-6-5-7-9-14/h5-12H,1-4H3/b15-12-
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1/C(=C/C(OC(C)=O)(C)C)/C(=O)OC=1C=C2OC

Other Databases

METABOLOMICS ID
FL3FA9NF0004
PubChem CID
44257637

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 374.11
Topological Polar Surface Area 94.11
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.30
Molar Refractivity 114.55

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Updated at
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