Structure Database (LMSD)

Common Name
Vomitoxin
Systematic Name
Synonyms
LM ID
LMPR0103180002
Formula
C15H20O6
Exact Mass
Calculate m/z
296.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Trichothecane sesquiterpenoids [PR010318]

String Representations

InChiKey (Click to copy)
LINOMUASTDIRTM-LZTLOYDTSA-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

Wikipedia
Vomitoxin
KEGG ID
C09747
PubChem CID
442408

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
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
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Updated at
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