Structure Database (LMSD)

Common Name
Armillanal B
Systematic Name
Synonyms
LM ID
LMPR0103590005
Formula
C27H34O7
Exact Mass
Calculate m/z
470.230455
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Illudane and protoilludane sesquiterpenoids [PR010359]

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)
SJDFEZFKFLPDMR-KPRJNBJBSA-N
InChi (Click to copy)
InChI=1S/C27H34O7/c1-14-7-19(29)9-21(30)23(14)16(3)34-22-12-26(6)20-11-25(4,5)10-17(20)8-18(27(22,26)32)13-33-24(31)15(2)28/h7-10,15,20,22,28-30,32H,3,11-13H2,1-2,4-6H3/t15?,20-,22+,26+,27-/m0/s1
SMILES (Click to copy)
C1(COC(C(C)O)=O)=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 34
Rings 4
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 458.37
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.88
Molar Refractivity 128.81

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Created at
8th Nov 2024
Updated at
8th Nov 2024