cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.yqyjtz
title: Occurrence Download

description: A dataset containing 881 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry MULTIPOLYGON(((-71.00991 -34.53134,-71.00795 -34.53089,-71.00787 -34.52764,-71.00995 -34.5261,-71.01328 -34.5215,-71.01865 -34.52405,-71.02143 -34.53188,-71.02923 -34.5406,-71.02645 -34.54097,-71.01562 -34.53386,-71.00991 -34.53134)),((-71.22309 -34.58277,-71.22609 -34.58552,-71.2244 -34.58636,-71.22294 -34.58978,-71.2243 -34.59205,-71.22439 -34.59529,-71.21897 -34.59577,-71.21417 -34.59868,-71.20377 -34.59295,-71.19432 -34.58892,-71.19183 -34.58858,-71.19481 -34.58487,-71.20799 -34.58352,-71.21483 -34.58545,-71.21864 -34.5836,-71.22309 -34.58277)),((-71.07927 -34.54551,-71.08625 -34.5438,-71.0922 -34.54161,-71.09834 -34.53829,-71.10246 -34.54052,-71.09877 -34.54447,-71.10179 -34.55046,-71.10653 -34.55195,-71.10798 -34.55297,-71.10869 -34.56002,-71.10832 -34.5637,-71.09865 -34.5656,-71.08968 -34.56531,-71.0847 -34.56688,-71.06849 -34.55792,-71.06693 -34.55578,-71.06921 -34.55015,-71.06919 -34.54934,-71.07017 -34.54932,-71.07062 -34.54888,-71.07927 -34.54551)))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 881 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023038-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.22002/y6chx-3tr33
title: sporulating Bsubtilis MJ007

description: sporulating Bsubtilis MJ007, skinny Bacillus
description: <strong>Tilt Series Date:</strong> 2011-03-29</p>
<strong>Data Taken By:</strong> Elitza Tocheva</p>
<strong>Species / Specimen:</strong> Bacillus subtilis </p>
<strong>Strain:</strong> MJ007, ponA null</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -10.0 μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> uploadraptor</p>
<strong>Processing Software Used:</strong> Raptor</p>
<strong>Collaborators and Roles:</strong> strain from Kit Pogliano at UCSD</p>
<strong>Purification / Growth Conditions / Treatment:</strong> sporulation media</p>
<strong>Sample Preparation:</strong> quantifoil grid R2/2, 20nm gold, 100% humidity</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-03-29-26/3dimage_25446/</p>11mar29a_gr4_031_full.rec,  Reconstruction (Pixel Size 1.9 nm), 943.7 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-03-29-26/3dimage_25446/11mar29a_gr4_031_full.rec"
        > <i class="download icon"></i> Download </a></p>

        11mar29a_gr4_031.mrc,  Tilt Series (Pixel Size 0.95 nm), 947.9 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-03-29-26/rawdata/11mar29a_gr4_031.mrc"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/6avgg-k0z74
title: Hyphomonas session16 27.5KX

description: high-order DNA, H-NS, nucleoid, asymmetric cell division
description: <strong>Tilt Series Date:</strong> 2009-06-06</p>
<strong>Data Taken By:</strong> Jian Shi</p>
<strong>Species / Specimen:</strong> Hyphomonas neptunium</p>
<strong>Strain:</strong> ATCC 15444</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-61.0°, 61.0°), step: 2°, constant angular increment, dosage: 150.0 eV/Å²,  defocus: -10.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> raptor</p>
<strong>Collaborators and Roles:</strong> Cultured by Jian; data collected by Jian; processed by Jian</p>
<strong>Purification / Growth Conditions / Treatment:</strong> exponential phase in 2216 media, 4degree...</p>
<strong>Sample Preparation:</strong> QF grid, 10nm gold, 100% humidity...</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2009-06-06-7/rawdata/</p>09jun06a_bx823a_032.mrc,  Tilt Series (Pixel Size 0.774 nm), 494.9 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2009-06-06-7/rawdata/09jun06a_bx823a_032.mrc"
        > <i class="download icon"></i> Download </a></p>

        09jun06a_bx823a_032_part.rec,  Reconstruction (Pixel Size 1.548 nm), 419.4 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2009-06-06-7/3dimage_7870/09jun06a_bx823a_032_part.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/g3d10-wdy44
title: Bsubtilis349

description: Bsubtilis JFG349 (MJ007, SpoIIIE78-11-GFP)
description: <strong>Tilt Series Date:</strong> 2011-07-19</p>
<strong>Data Taken By:</strong> Elitza Tocheva</p>
<strong>Species / Specimen:</strong> Bacillus subtilis </p>
<strong>Strain:</strong> JFG349, ponA null, SpoIIIE73-11-GFP</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -10.0 μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> UCSF tomo</p>
<strong>Upload Method:</strong> uploadraptor</p>
<strong>Processing Software Used:</strong> Raptor</p>
<strong>Collaborators and Roles:</strong> strain from Kit Pogliano at UCSD</p>
<strong>Purification / Growth Conditions / Treatment:</strong> sporulation media</p>
<strong>Sample Preparation:</strong> quantifoil grid R2/2, 20nm gold, 100% humidity</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-07-19-3/3dimage_24993/</p>349target0004_full.rec,  Reconstruction (Pixel Size 1.9 nm), 885.7 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-07-19-3/3dimage_24993/349target0004_full.rec"
        > <i class="download icon"></i> Download </a></p>

        349target0004.mrc,  Tilt Series (Pixel Size 0.95 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-07-19-3/rawdata/349target0004.mrc"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/7dcv9-qtz74
title: CB15N Sacculus

description: C. crescentus CB15N sacculus .
description: <strong>Tilt Series Date:</strong> 2007-10-15</p>
<strong>Data Taken By:</strong> Lu Gan</p>
<strong>Species / Specimen:</strong> Caulobacter crescentus</p>
<strong>Strain:</strong> NA1000</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-69.0°, 69.0°), step: 1.5°, constant angular increment, dosage: 160.0 eV/Å²,  defocus: -6.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> UCSF Tomo</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> imod</p>
<strong>Collaborators and Roles:</strong> prepared by Lu Gan at Caltech; data collected by Lu Gan; processed by Lu Gan</p>
<strong>Purification / Growth Conditions / Treatment:</strong> Grown to exponential phase in PYE; Purified by hot SDS</p>
<strong>Sample Preparation:</strong> C-flat 2/2, BSA treated 10nm gold, 100% humidity, -4mm offset,</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-10-15-12/rawdata/</p>CB15N_46.mrc,  Tilt Series (Pixel Size 0.78 nm), 771.9 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-10-15-12/rawdata/CB15N_46.mrc"
        > <i class="download icon"></i> Download </a></p>

        CB15N_46.rec,  Reconstruction (Pixel Size 0.78 nm), 704.2 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-10-15-12/3dimage_3122/CB15N_46.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/7fz63-crw87
title: CB15N Sacculus

description: C. crescentus CB15N sacculus .
description: <strong>Tilt Series Date:</strong> 2007-06-15</p>
<strong>Data Taken By:</strong> Lu Gan</p>
<strong>Species / Specimen:</strong> Caulobacter crescentus</p>
<strong>Strain:</strong> NA1000</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-70.0°, 70.0°), step: 1.0°, constant angular increment, dosage: 120.0 eV/Å²,  defocus: -6.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> UCSF Tomo</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> imod</p>
<strong>Collaborators and Roles:</strong> prepared by Lu Gan at Caltech; data collected by Lu Gan; processed by Lu Gan</p>
<strong>Purification / Growth Conditions / Treatment:</strong> Grown to exponential phase in PYE; Purified by hot SDS</p>
<strong>Sample Preparation:</strong> C-flat 2/2, BSA treated 10nm gold, 100% humidity, -2mm offset,</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-4/rawdata/</p>CB15N_23.mrc,  Tilt Series (Pixel Size 0.78 nm), 1.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-4/rawdata/CB15N_23.mrc"
        > <i class="download icon"></i> Download </a></p>

        CB15N_23.rec,  Reconstruction (Pixel Size 0.78 nm), 553.5 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-4/3dimage_3086/CB15N_23.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/t132r-zyx63
title: CB15N Sacculus

description: C. crescentus CB15N sacculus .
description: <strong>Tilt Series Date:</strong> 2007-06-15</p>
<strong>Data Taken By:</strong> Lu Gan</p>
<strong>Species / Specimen:</strong> Caulobacter crescentus</p>
<strong>Strain:</strong> NA1000</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-70.0°, 70.0°), step: 1.0°, constant angular increment, dosage: 120.0 eV/Å²,  defocus: -6.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> UCSF Tomo</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> imod</p>
<strong>Collaborators and Roles:</strong> prepared by Lu Gan at Caltech; data collected by Lu Gan; processed by Lu Gan</p>
<strong>Purification / Growth Conditions / Treatment:</strong> Grown to exponential phase in PYE; Purified by hot SDS</p>
<strong>Sample Preparation:</strong> C-flat 2/2, BSA treated 10nm gold, 100% humidity, -2mm offset,</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-3/rawdata/</p>CB15N_20.mrc,  Tilt Series (Pixel Size 0.78 nm), 1.2 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-3/rawdata/CB15N_20.mrc"
        > <i class="download icon"></i> Download </a></p>

        CB15N_20.rec,  Reconstruction (Pixel Size 0.78 nm), 84.0 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/lga2007-06-15-3/3dimage_3084/CB15N_20.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/67bpm-mxs74
title: Hyphomonas session4 34KX

description: high-order DNA, H-NS, nucleoid, asymmetric cell division
description: <strong>Tilt Series Date:</strong> 2008-11-01</p>
<strong>Data Taken By:</strong> Jian Shi</p>
<strong>Species / Specimen:</strong> Hyphomonas neptunium</p>
<strong>Strain:</strong> ATCC 15444</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 120.0 eV/Å²,  defocus: -12.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> imod</p>
<strong>Collaborators and Roles:</strong> Cultured by Jian; data collected by Jian; processed by Jian</p>
<strong>Purification / Growth Conditions / Treatment:</strong> exponential phase in PYE media...</p>
<strong>Sample Preparation:</strong> C-flat grid, 10nm gold, 100% humidity...</p>
  jsa2008-11-01-10_slicer9143.jpg: Hyphomonas neptunium  .  DNA .  Nucleoid
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2008-11-01-10/rawdata/</p>08nov01a_b17x1_010.mrc,  Tilt Series (Pixel Size 0.632 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2008-11-01-10/rawdata/08nov01a_b17x1_010.mrc"
        > <i class="download icon"></i> Download </a></p>

        08nov01a_b17x1_010_1k.rec,  Reconstruction (Pixel Size 1.26 nm), 137.3 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2008-11-01-10/3dimage_5682/08nov01a_b17x1_010_1k.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000736
title: electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000594
title: 11B nuclear magnetic resonance spectroscopy (11B NMR) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for 11B nuclear magnetic resonance spectroscopy (11B NMR)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n.1
title: C32H32BNO4S2
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1sc2c(c1)sc(c2)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-48311

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 102.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cyzusuqdzxltmi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C32H32BNO4S2/c1-31(2)32(3,4)38-33(37-31)30-20-29-28(40-30)19-27(39-29)21-7-9-22(10-8-21)34(23-11-15-25(35-5)16-12-23)24-13-17-26(36-6)18-14-24/h7-20H,1-6H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.25574/28849
title: Chandra X-ray Observatory ObsId 28849

description: Mapping Nuclear Activity in a Massive Large Scale Structure (protocluster) at z~2.24
DOI: 10.14272/wyyioxhfipaebc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wyyioxhfipaebc-uhfffaoysa-n/chmo0000736
title: electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS) ()
title: InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3

description: dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
DOI: 10.14272/wyyioxhfipaebc-uhfffaoysa-n.1
title: C80H62N2O4S4
title: InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(s1)cc(s2)c1ccc(cc1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(cc1)c1sc2c(c1)sc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-48163

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 305.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/wyyioxhfipaebc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C80H62N2O4S4/c1-83-67-37-29-63(30-38-67)81(64-31-39-68(84-2)40-32-64)61-25-21-59(22-26-61)75-49-79-77(89-75)47-73(87-79)57-17-13-55(14-18-57)71-45-51-5-9-53(71)11-7-52-6-10-54(12-8-51)72(46-52)56-15-19-58(20-16-56)74-48-78-80(88-74)50-76(90-78)60-23-27-62(28-24-60)82(65-33-41-69(85-3)42-34-65)66-35-43-70(86-4)44-36-66/h5-6,9-10,13-50H,7-8,11-12H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/neaojnolovrndm-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C68H54N2O4S4/c1-71-55-29-21-51(22-30-55)69(52-23-31-56(72-2)32-24-52)49-17-13-47(14-18-49)61-39-65-67(75-61)41-63(77-65)59-37-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(38-44)64-42-68-66(78-64)40-62(76-68)48-15-19-50(20-16-48)70(53-25-33-57(73-3)34-26-53)54-27-35-58(74-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR)