Structure Database (LMSD)

Common Name
Tephrosin
Systematic Name
Synonyms
LM ID
LMPK12060047
Status
Active
Exact Mass
Calculate m/z
410.136555
Formula
C23H22O7
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

String Representations

InChiKey (Click to copy)
AQBZCCQCDWNNJQ-AUSIDOKSSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3(O)C(=O)C1=CC=2

References

Taxonomy Information

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

Other Databases

Wikipedia
Tephrosin
KEGG ID
C10535
CHEBI ID
9442
METABOLOMICS ID
FLIFHXNP0001
PubChem CID
114909
Cayman ID
19840

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 363.27
Topological Polar Surface Area 89.66
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.97
Molar Refractivity 109.38

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Updated at
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