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Structure Database (LMSD)

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Common Name

15-acetyldeoxynivalenol

Systematic Name

Synonyms

LM ID

LMPR0103180003

Formula

C₁₇H₂₂O₇

Exact Mass

Calculate m/z

338.136555

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Fusarium graminearum (#5518)

Sordariomycetes (#147550)

Deoxynivalenol and 15-monoacetyl deoxynivalenol production by Fusarium graminearum R6576 in liquid media.,
Mycopathologia, 1985

Pubmed ID: 3840229

String Representations

InChiKey (Click to copy)

IDGRYIRJIFKTAN-HTJQZXIKSA-N

InChi (Click to copy)

InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1

SMILES (Click to copy)

C1[C@]2(O1)[C@@]1([H])[C@@H](C[C@]2(C)[C@@]2(COC(C)=O)[C@H](O)C(C(C)=C[C@@]2([H])O1)=O)O

Other Databases

CHEBI ID

146194

PubChem CID

10382483

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 3

Van der Waals Molecular Volume 306.83

Topological Polar Surface Area 107.66

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 1.73

Molar Refractivity 83.45

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Created at

5th Dec 2023

Updated at