LIPID MAPS

Structure Database (LMSD)

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Common Name

Armillanal C

Systematic Name

Synonyms

LM ID

LMPR0103590006

Formula

C₂₇H₃₆O₇

Exact Mass

Calculate m/z

472.246105

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)

CPRQPAOWUQKNTP-NJFKMVOFSA-N

InChi (Click to copy)

InChI=1S/C27H36O7/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/h7-9,15,17,20,22,28-30,32H,3,10-13H2,1-2,4-6H3/t15?,17-,20+,22-,26-,27+/m1/s1

SMILES (Click to copy)

C1(COC(C(C)O)=O)=C[C@]2([H])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 461.01

Topological Polar Surface Area 116.45

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 4.96

Molar Refractivity 128.83

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Created at

8th Nov 2024

Updated at