ContaminantDB: Sambutoxin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:45:23 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034219

Identification

Common Name

Sambutoxin

Class

Small Molecule

Description

Sambutoxin is isolated from the fungi Fusarium sambucinum and Fusarium oxysporum. Mycotoxin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO₄

Average Molecular Mass

453.614 g/mol

Monoisotopic Mass

453.288 g/mol

CAS Registry Number

160047-56-3

IUPAC Name

3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

Traditional Name

3-{6-[(2E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl}-4-hydroxy-5-(4-hydroxyphenyl)-1-methylpyridin-2-one

SMILES

CCC(C)CC(C)\C=C(/C)C1OC(CCC1C)C1=C(O)C(=CN(C)C1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C28H39NO4/c1-7-17(2)14-18(3)15-20(5)27-19(4)8-13-24(33-27)25-26(31)23(16-29(6)28(25)32)21-9-11-22(30)12-10-21/h9-12,15-19,24,27,30-31H,7-8,13-14H2,1-6H3/b20-15+

InChI Key

FVYDVAOTXPELMH-HMMYKYKNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
3-phenylpyridine
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Pyridinone
Hydroxypyridine
Phenol
Monocyclic benzene moiety
Pyridine
Oxane
Benzenoid
Hydropyridine
Vinylogous acid
Heteroaromatic compound
Lactam
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0039 g/L	ALOGPS
logP	6.01	ALOGPS
logP	5.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.65 m³·mol⁻¹	ChemAxon
Polarizability	53.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059l-8984700000-42897ad3e4fe9015b11e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-3200290000-c03bff38f4e9dbcdf825	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w29-1482900000-a906a34cf261f6356eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-6982100000-c33bf54401b46497db5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvi-9320000000-ce2fe7a754e0cee24784	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0030900000-b45e8b9232e4634da285	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ldi-0390500000-c677770104becbae7e30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3590100000-d615acaa3409d75443d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-4009600000-bf6be1b528b81cc0c550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9008200000-c6b9bdd37f7ca6756ccc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kg-9145200000-44c3925cb09b874a4039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-cbd4920e6a6800a02e85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0033900000-eb37566bae5f880cdbc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0173-0229100000-ba21d296332ef147c270	Spectrum