LIPID MAPS

Structure Database (LMSD)

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Common Name

Deoxynivalenol

Systematic Name

Synonyms

LM ID

LMPR0103180004

Formula

C₁₅H₂₀O₆

Exact Mass

Calculate m/z

296.12599

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)

LINOMUASTDIRTM-QGRHZQQGSA-N

InChi (Click to copy)

InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

SMILES (Click to copy)

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

Other Databases

CHEBI ID

10022

PubChem CID

40024

PDB ID

3J6

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 266.08

Topological Polar Surface Area 101.59

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 1.16

Molar Refractivity 73.90

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Created at

5th Dec 2023

Updated at