Structure Database (LMSD)

Common Name
Tephrodin
Systematic Name
Synonyms
LM ID
LMPK12110161
Formula
C25H22O8
Exact Mass
Calculate m/z
450.13147
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)
WIYBTPVLDULURO-UQBPGWFLSA-N
InChi (Click to copy)
InChI=1S/C25H22O8/c1-13(26)32-25-19(33-24(2,3)23(25)28)12-30-18-11-17(29-4)20-15(27)10-16(31-22(20)21(18)25)14-8-6-5-7-9-14/h5-11,19H,12H2,1-4H3/t19-,25+/m0/s1
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC=CC=3)OC=1C1[C@@]3(OC(C)=O)C(=O)C(C)(C)O[C@@]3([H])COC=1C=C2OC

Other Databases

CHEBI ID
179351
METABOLOMICS ID
FL3FA9ND0002
PubChem CID
44257635

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 390.48
Topological Polar Surface Area 105.41
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 5.12
Molar Refractivity 118.99

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Updated at
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