Pentabromopseudilin
PubChem CID
324093
Structure
Molecular Formula
Synonyms
- Pentabromopseudilin
- 10245-81-5
- 2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
- Pyrrolantibiotic
- Lovell substance
Molecular Weight
553.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Description
Pentabromopseudilin is a member of pyrroles. It has a role as a metabolite.
Pentabromopseudilin has been reported in Pseudoalteromonas luteoviolacea with data available.
Chemical Structure Depiction
2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LXMNWKJHYOZUQL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=C(C=C(C(=C1C2=C(C(=C(N2)Br)Br)Br)O)Br)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H4Br5NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2,3,4-tribromo-5-(3,5-dibromo-2-hydroxyphenyl)-1H-pyrrole
- pentabromopseudilin
- Pentabromopseudilin
- 10245-81-5
- 2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
- Pyrrolantibiotic
- Lovell substance
- BUV7D4FJ9V
- NSC-288032
- NSC-641543
- Phenol, 2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)-
- Phenol, 2,4-dibromo-6-(3,4,5-tribromopyrrol-2-yl)-
- NSC641543
- Bromine rich marine antibiotic
- CHEMBL1235156
- CHEBI:70619
- DTXSID90314744
- NSC641543; NSC288032
- 2,4-Dibromo-6-(2,4,5-tribromo-3-pyrrolyl)phenol
- Phenol, 2,4-dibromo-6-(2,4,5-tribromo-3-pyrrolyl)-
- 2,3,4-tribromo-5-(3,5-dibromo-2-hydroxyphenyl)-1H-pyrrole
- 4nak
- PBQ
- UNII-BUV7D4FJ9V
- C10H4Br5NO
- SCHEMBL3992636
- NIOSH/SK8150000
- DTXCID30265867
- LXMNWKJHYOZUQL-UHFFFAOYSA-N
- BDBM50345502
- HB4021
- NSC288032
- DB-250848
- HY-113604
- CS-0062693
- SK81500000
- Phenol,4-dibromo-6-(3,4,5-tribromopyrrol-2-yl)-
- DIBROMO-6-(3,5-TRIBROMOPYRROL-2-YL)-PHENOL
- Q27138952
- DIBROMO-6-(3,4,5-TRIBROMOPYRROL-2-YL)-PHENOL
- Phenol,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)-
- 2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol #
- 3,4,5-tribromo-2-( 3,5-dibromo-2-hydroxyphenyl )pyrrole
- (1H)Pyrrole, 2,3,4-tribromo-5-(2,4-dibromo-phenol-6-yl)-
- 2-(3,5-Dibromo-2-hydroxyphenyl)-3,4,5-tribromopyrrol; 2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
553.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
552.61688 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
548.62098 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
36 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
281
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
0
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)
1D NMR Spectra
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
551.61
Instrument
qTof
Ionization Mode
negative
Top 5 Peaks
471.684998 100
473.682526 71.34
469.686035 30.58
475.681274 17.13
472.689392 16.43
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
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LXMNWKJHYOZUQL-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenolhttps://commonchemistry.cas.org/detail?cas_rn=10245-81-5
- ChemIDplusPentabromopseudilinhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0010245815ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxPentabromopseudilinhttps://comptox.epa.gov/dashboard/DTXSID90314744CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingPENTABROMOPSEUDILINhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/BUV7D4FJ9V
- ChEBIPentabromopseudilinhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70619
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Pentabromopseudilinhttps://www.wikidata.org/wiki/Q27138952LOTUS 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)Pentabromopseudilinhttps://bidd.group/NPASS/compound.php?compoundID=NPC247980
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenolhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27LXMNWKJHYOZUQL-UHFFFAOYSA-N%27)
- Metabolomics WorkbenchPentabromopseudilinhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=122980
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawDibromo-6-(3,4,5-tribromopyrrol-2-yl)-phenolhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBasePhenol, 2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)-https://spectrabase.com/spectrum/9tGZOgAbkspPhenol, 2,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)-https://spectrabase.com/spectrum/7TiF20VVB88PENTABROMOPSEUDILINhttps://spectrabase.com/spectrum/2eVfxKwtTFfLXMNWKJHYOZUQL-UHFFFAOYSA-Nhttps://spectrabase.com/spectrum/4HWOg9bpCVT
- NMRShiftDB
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Springer Nature
- Wikidatapentabromopseudilinhttps://www.wikidata.org/wiki/Q27138952
- WikipediaToripristonehttps://en.wikipedia.org/wiki/ToripristonePentabromopseudilinhttps://en.wikipedia.org/wiki/Pentabromopseudilin
- 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.htmlpentabromopseudilinhttps://www.ncbi.nlm.nih.gov/mesh/67094409
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392603146https://pubchem.ncbi.nlm.nih.gov/substance/392603146
CONTENTS