4-Deacetylneosolaniol
PubChem CID
156312
Structure
Molecular Formula
Synonyms
- 4-Deacetylneosolaniol
- 4-Desacetylneosolaniol
- TMR 1
- 74833-39-9
- [(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Molecular Weight
340.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Description
4-Deacetylneosolaniol is a trichothecene.
4-Deacetylneosolaniol has been reported in Fusarium heterosporum with data available.
Chemical Structure Depiction
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
FCLYQYOJLQDQNA-BNWDXEGFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H24O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
74833-39-9
97373-16-5
- 4-DANS
- 4-deacetylneosolaniol
- 4-Deacetylneosolaniol
- 4-Desacetylneosolaniol
- TMR 1
- 74833-39-9
- [(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
- 4-DANS
- 15-Acetyl-3-alpha,4-beta,8-alpha-trihydroxy-12,13-epoxytrichothec-9-ene
- CHEMBL486002
- CHEBI:169236
- Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3-alpha,4-beta,8-alpha)-
- NCGC00380760-01
- NS00097460
- NCGC00380760-01_C17H24O7_(3beta,4alpha,8alpha)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
340.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
340.15220310 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
340.15220310 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
109 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
618
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
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 2021.10.14)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
358.186
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks
157.102188 100
263.128082 91.07
203.108704 74.64
169.098999 69.74
143.082123 66.52
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI4-Deacetylneosolaniolhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:169236
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/4-Deacetylneosolaniolhttps://www.wikidata.org/wiki/Q82988087LOTUS Treehttps://lotus.naturalproducts.net/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplus4-Deacetylneosolaniolhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0074833399ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00380760-01_C17H24O7_(3beta,4alpha,8alpha)-3,4,8-Trihydroxy-12,13-epoxytrichothec-9-en-15-yl acetatehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27FCLYQYOJLQDQNA-BNWDXEGFSA-N%27)
- Wikidata4-Deacetylneosolaniolhttps://www.wikidata.org/wiki/Q82988087
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-deacetylneosolaniolhttps://www.ncbi.nlm.nih.gov/mesh/67070178
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS