LIPID MAPS

Structure Database (LMSD)

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Common Name

Aspergillusether F

Systematic Name

Synonyms

LM ID

LMPK13090057

Formula

C₁₈H₁₇O₄Cl₃

Exact Mass

Calculate m/z

402.019244

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

UDSNHAFRPXZJPI-FNORWQNLSA-N

InChi (Click to copy)

InChI=1S/C18H17Cl3O4/c1-5-7(2)11-14(21)15(22)9(4)16(23)18(11)25-10-6-8(3)12(19)17(24)13(10)20/h5-6,22-24H,1-4H3/b7-5+

SMILES (Click to copy)

C1(C)=C(Cl)C(O)=C(Cl)C(OC2=C(/C(/C)=C/C)C(Cl)=C(O)C(C)=C2O)=C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus unguis (#40381)

Eurotiomycetes (#147545)

Diphenyl ethers and indanones from the soil-derived fungus Aspergillus unguis PSU-RSPG204,
Tetrahedron, 2017

DOI: 10.1016/j.tet.2017.08.039

Other Databases

PubChem CID

170988487

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 2

Aromatic Rings 2

Rotatable Bonds 3

Van der Waals Molecular Volume 335.75

Topological Polar Surface Area 69.92

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.60

Molar Refractivity 101.78

Admin

Created at

5th Feb 2022

Updated at