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NX2 toxin

PubChem CID
101882585
Structure
NX2 toxin_small.png
NX2 toxin_3D_Structure.png
Molecular Formula
Synonyms
  • NX2 toxin
  • DTXSID40894046
  • DTXCID001324089
  • NS00094899
  • Q63397984
Molecular Weight
324.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NX2 toxin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,3R,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NKCFJIIVGLENIK-NOCMYWHHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=C[C@@H]2[C@]([C@@H](C1)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H24O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
324.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
324.15728848 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
324.15728848 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
88.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
588
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2015.09.10)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 13
View All
Authors
Trinda Crippin, Derek Holzscherer, Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
Instrument
Q-Exactive Orbitrap Thermo Scientific
Instrument Type
LC-APCI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
10(NCE)
Fragmentation Mode
HCD
Column Name
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
Retention Time
2.75
Precursor m/z
325.164
Precursor Adduct
[M+H]+
Top 5 Peaks

325.1646 999

307.154 397

229.1223 196

247.1329 180

199.1118 148

Thumbnail
Thumbnail
License
CC BY-SA
2 of 13
View All
Authors
Trinda Crippin, Derek Holzscherer, Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
Instrument
Q-Exactive Orbitrap Thermo Scientific
Instrument Type
LC-APCI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
20(NCE)
Fragmentation Mode
HCD
Column Name
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
Retention Time
2.75
Precursor m/z
325.164
Precursor Adduct
[M+H]+
Top 5 Peaks

325.1646 999

307.154 803

229.1223 486

247.1329 458

199.1118 442

Thumbnail
Thumbnail
License
CC BY-SA

6 Classification

6.1 NORMAN Suspect List Exchange Classification

6.2 EPA DSSTox Classification

7 Information Sources

CONTENTS