LIPID MAPS

Structure Database (LMSD)

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Common Name

Armillanal A

Systematic Name

Synonyms

LM ID

LMPR0103590004

Formula

C₂₄H₃₀O₅

Exact Mass

Calculate m/z

398.209325

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Armillaria gallica (#47427)

Agaricomycetes (#155619)

Three Undescribed Protoilludane-Type Sesquiterpene Aryl Esters from Armillaria gallica.,
Chem Biodivers, 2024

Pubmed ID: 38946608

String Representations

InChiKey (Click to copy)

NGRGGILBMVLNML-LTLLVOOCSA-N

InChi (Click to copy)

InChI=1S/C24H30O5/c1-13-6-17(26)8-19(27)21(13)14(2)29-20-11-23(5)18-10-22(3,4)9-15(18)7-16(12-25)24(20,23)28/h6-9,18,20,25-28H,2,10-12H2,1,3-5H3/t18-,20+,23+,24-/m0/s1

SMILES (Click to copy)

C1(CO)=CC2=CC(C)(C)C[C@]2([H])[C@@]2(C)C[C@@H](OC(=C)C3=C(C)C=C(O)C=C3O)[C@@]12O

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 1

Rotatable Bonds 4

Van der Waals Molecular Volume 391.53

Topological Polar Surface Area 90.15

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 4.67

Molar Refractivity 112.74

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Created at

8th Nov 2024

Updated at