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Satratoxin G

PubChem CID
6437354
Structure
Satratoxin G_small.png
Molecular Formula
Synonyms
  • Satratoxin G
  • isosatratoxin G
  • BRN 4623147
  • 2',3'-Dihydro-2',3'-epoxysatratoxin H
  • Satratoxin H, 2',3'-dihydro-2',3'-epoxy-
Molecular Weight
544.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Satratoxin G.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(20Z,22E)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5+
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

GTONGKBINDTWOM-QXMOYCCXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H36O10
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

54385-60-3, 73513-00-5

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • isosatratoxin G
  • satratoxin G

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
544.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.2
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
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
544.23084734 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
544.23084734 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
137 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
11
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 12
View All
Authors
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
Instrument
Q-Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10(NCE)
Fragmentation Mode
HCD
Column Name
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
Retention Time
3.18
Precursor m/z
545.2376
Precursor Adduct
[M+H]+
Top 5 Peaks

545.2381 999

231.138 59

249.1485 37

Thumbnail
Thumbnail
License
CC BY-SA
Reference
Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083-91. DOI:10.1007/s00216-016-9391-5
2 of 12
View All
Authors
Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
Instrument
Q-Exactive Orbitrap Thermo Scientific
Instrument Type
LC-ESI-ITFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20(NCE)
Fragmentation Mode
HCD
Column Name
Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
Retention Time
3.18
Precursor m/z
545.2376
Precursor Adduct
[M+H]+
Top 5 Peaks

545.2381 999

231.138 684

249.1485 383

213.1274 172

105.0699 164

Thumbnail
Thumbnail
License
CC BY-SA
Reference
Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083-91. DOI:10.1007/s00216-016-9391-5

6 Chemical Vendors

7 Toxicity

7.1 Toxicological Information

7.1.1 Acute Effects

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

8.5 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 MeSH Tree

10.2 ChemIDplus

10.3 NORMAN Suspect List Exchange Classification

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. MassBank Europe
  4. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  5. Wikidata
  6. PubChem
  7. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
  8. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  9. NCBI
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