Structure Database (LMSD)

Common Name
trans-Anhydrotephrostachin
Systematic Name
Synonyms
LM ID
LMPK12110169
Formula
C22H20O4
Exact Mass
Calculate m/z
348.13616
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)
HEORSHPDPZGZCN-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C22H20O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-13H,1H2,2-4H3/b11-10+
SMILES (Click to copy)
C1(OC)=C(/C=C/C(C)=C)C2OC(C3C=CC=CC=3)=CC(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL3FA9NI0004
PubChem CID
44257639

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 328.14
Topological Polar Surface Area 48.67
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.97
Molar Refractivity 104.98

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Updated at
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