Structure Database (LMSD)

Common Name
trans-Tephrostachin
Systematic Name
Synonyms
LM ID
LMPK12110168
Formula
C22H22O5
Exact Mass
Calculate m/z
366.146725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
CYPXFTCVCNFZNY-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-22(2,24)11-10-15-18(25-3)13-19(26-4)20-16(23)12-17(27-21(15)20)14-8-6-5-7-9-14/h5-13,24H,1-4H3/b11-10+
SMILES (Click to copy)
C1(OC)=C(/C=C/C(O)(C)C)C2OC(C3C=CC=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FA9NI0003
PubChem CID
21721890

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 339.57
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.45
Molar Refractivity 106.98

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Updated at
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