cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.22630105
title: Differential methylation pattern in pubertal girls associated with biochemical premature adrenarche

description: Biochemical premature adrenarche is defined by elevated serum DHEAS [≥40 μg/dL] before age 8 y in girls. This condition is receiving more attention due to its association with obesity, hyperinsulinemia, dyslipidemia, and polycystic ovary syndrome. Nevertheless, the link between early androgen excess and these risk factors remains unknown. Epigenetic modifications, and specifically DNA methylation, have been associated with the initiation and progression of numerous disorders, including obesity and insulin resistance. The aim of this study was to determine if prepubertal androgen exposure is associated with a different methylation profile in pubertal girls. Eighty-six healthy girls were studied. At age 7 y, anthropometric measurements were begun and DHEAS levels were determined. Girls were classified into Low DHEAS (LD) [&lt;42 μg/dL] and High DHEAS (HD) [≥42 μg/dL] groups. At Tanner stages 2 and 4 a DNA methylation microarray was performed to identify differentially methylated CpG positions (DMPs) between HD and LD groups. We observed a differential methylation pattern between pubertal girls with and without biochemical PA. Moreover, a set of DNA methylation markers, selected by the LASSO method, successfully distinguished between HD and LD girls regardless of Tanner stage. Additionally, a subset of these markers were significantly associated with glucose-related measures such as insulin level, HOMA-IR, and glycaemia. This pilot study provides evidence consistent with the hypothesis that high DHEAS concentration, or its hormonally active metabolites, may induce a unique blood methylation signature in pubertal girls, and that this methylation pattern is associated with altered glucose metabolism.
DOI: 10.6084/m9.figshare.22626332
title: Additional file 9 of Subtype-specific kinase dependency regulates growth and metastasis of poor-prognosis mesenchymal colorectal cancer

description: Additional file 9: Table S2. Results from analysis of CRISPR-Cas9 drop-out screen representing the fold change within each replicate of sgRNA counts between t1 and t0.
DOI: 10.6084/m9.figshare.22626329
title: Additional file 8 of Subtype-specific kinase dependency regulates growth and metastasis of poor-prognosis mesenchymal colorectal cancer

description: Additional file 8: Table S1. Raw normalized sgRNA counts per sample per cell line of the CRISPR-Cas9 drop-out screen performed.
DOI: 10.6084/m9.figshare.22625615
title: Additional file 1 of Efficacy, safety and biomarker analysis of durvalumab in patients with mismatch-repair deficient or microsatellite instability-high solid tumours

description: Additional file 1.
DOI: 10.5281/zenodo.7826442
title: Deepwater Horizon Oil Spill Simulations using COAWST Modeling System

description: There are four netcdf files which are 6-hr model outputs from the Coupled Ocean-Atmosphere-Wave-Sediment-Transport (COAWST) modeling system. The simulations cover the period 21-04-2010 12:00:00:00 to 05-05-2010 00:00:00 UTC. The datasets are described below: DWH_No-oil_romsout.nc: surface temperature from ROMS for no oil simulation DWH_No-oil_wrfout.nc: selected variables from WRF for no oil simulation DWH_Oil_romsout.nc: surface temperature from ROMS for oil simulation DWH_Oil_wrfout.nc: selected variables from WRF for oil simulation These netcdf files can be read by matlab, ferret, and any other softwares which can read netcdf datasets.
description: The support for the model simulations and producing the datasets was from the Gulf of Mexico Research Initiative (GoMRI) RFP-VI, the grant # G-231820, and the U.S. National Aeronautics and Space Administration (NASA) Physical Oceanography of the Ocean Vector Winds Science Team (OVWST), subcontract #: 1639996
DOI: 10.5281/zenodo.7826441
title: Deepwater Horizon Oil Spill Simulations using COAWST Modeling System

description: There are four netcdf files which are 6-hr model outputs from the Coupled Ocean-Atmosphere-Wave-Sediment-Transport (COAWST) modeling system. The simulations cover the period 21-04-2010 12:00:00:00 to 05-05-2010 00:00:00 UTC. The datasets are described below: DWH_No-oil_romsout.nc: surface temperature from ROMS for no oil simulation DWH_No-oil_wrfout.nc: selected variables from WRF for no oil simulation DWH_Oil_romsout.nc: surface temperature from ROMS for oil simulation DWH_Oil_wrfout.nc: selected variables from WRF for oil simulation These netcdf files can be read by matlab, ferret, and any other softwares which can read netcdf datasets.
description: The support for the model simulations and producing the datasets was from the Gulf of Mexico Research Initiative (GoMRI) RFP-VI, the grant # G-231820, and the U.S. National Aeronautics and Space Administration (NASA) Physical Oceanography of the Ocean Vector Winds Science Team (OVWST), subcontract #: 1639996
DOI: 10.6084/m9.figshare.22619818
title: Additional file 2 of The role of the desmosomal protein desmocollin 2 in tumour progression in triple negative breast cancer patients

description: Additional file 2: Table S1. Patient characteristics Microarray and Western Blot cohorts.
DOI: 10.6084/m9.figshare.22619303
title: Additional file 2 of Prehospital clinical practice guidelines for unintentional injuries: a scoping review and prioritisation process

description: Additional file 2: Appendix A. List of documents at full-text screening stage
DOI: 10.5517/ccdc.csd.cc2c62pc
title: CCDC 2180592: Experimental Crystal Structure Determination

description: Related Article: Lan Bao|2022|CSD Communication|||
description: Related Article: Lan Bao, Min Li, Lianshun Zhang, Yating Xue, Jinhuan Dong, Xianxiu Xu|2023|Org.Lett.|25|2366|doi:10.1021/acs.orglett.3c00794
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.34740/kaggle/dsv/5397712
title: Balochi Language to English Translation Dataset
DOI: 10.5281/zenodo.7826561
title: Submitted Galaxy Scores to the Gravitational Wave Treasure Map for event MS230322s Preliminary

description: Attached in a .json file is the ranked galaxy information within the contour region of the EM counterpart search associated with the gravitational wave event MS230322s Preliminary. A reference to these calculations can be found here: https://ui.adsabs.harvard.edu/abs/2020arXivNicePaper
DOI: 10.5281/zenodo.7826560
title: Submitted Galaxy Scores to the Gravitational Wave Treasure Map for event MS230322s Preliminary

description: Attached in a .json file is the ranked galaxy information within the contour region of the EM counterpart search associated with the gravitational wave event MS230322s Preliminary. A reference to these calculations can be found here: https://ui.adsabs.harvard.edu/abs/2020arXivNicePaper
DOI: 10.5066/p9brvjsi
title: Whole rock geochemistry and uranium-lead isotopic data from Mesoproterozoic rocks in the Eagle Lake quadrangle, Essex County, New York

description: This data release includes whole rock (WR) geochemical data, and uranium-lead isotopic data collected using a sensitive high resolution ion microprobe-reverse geometry (SHRIMP-RG) instrument; the SHRIMP-RG is a type of secondary ion mass spectrometer (SIMS). Whole rock geochemistry data were analyzed at Bureau Veritas Commodities Canada Ltd. Laboratories in Vancouver, British Columbia, Canada. SHRIMP-RG data were collected at the USGS-Stanford University SHRIMP-RG in Palo Alto, California, USA. Rock samples for all methods were collected by Phillip Geer, Sean Regan, and Greg Walsh. SHRIMP-RG sample preparation and analyses were conducted by Ryan McAleer. The whole rock geochemistry and uranium-lead (U-Pb) isotopic data constrain the age of a mapped meta-plutonic unit in the eastern Adirondack Mountains of New York. The data release contains six files, including one metadata file and 5 comma-delimited (CSV) files. The CSV files include the following: EagleLake_SHRIMP_data.csv, EagleLake_SHRIMP_data_dictionary.csv, EagleLake_SHRIMP_summary.csv, EagleLake_WR_data.csv, and EagleLake_WR_data_dictionary.csv.
DOI: 10.5281/zenodo.7826577
title: Submitted Galaxy Scores to the Gravitational Wave Treasure Map for event MS230322s Preliminary

description: Attached in a .json file is the ranked galaxy information within the contour region of the EM counterpart search associated with the gravitational wave event MS230322s Preliminary. A reference to these calculations can be found here: https://ui.adsabs.harvard.edu/abs/2020arXivNicePaper
DOI: 10.5281/zenodo.7826576
title: Submitted Galaxy Scores to the Gravitational Wave Treasure Map for event MS230322s Preliminary

description: Attached in a .json file is the ranked galaxy information within the contour region of the EM counterpart search associated with the gravitational wave event MS230322s Preliminary. A reference to these calculations can be found here: https://ui.adsabs.harvard.edu/abs/2020arXivNicePaper
DOI: 10.25921/seng-ks34
title: EK80 Water Column Sonar Data Collected During PC2205
DOI: 10.6084/m9.figshare.22630492
title: ChatGPT conversation: Custom Image-based Colormap

description: A conversation using OpenAI chat: 04/13/2023 12:33:21
DOI: 10.5281/zenodo.7657972
title: Data supporting "Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study"

description: Simulation data and input files in support of the Manuscript:"Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study".<br> <br> The archive is organized in 6 different folders: 1. <strong>7x7_rmsd</strong>, which contains a tcl script (to be run in VMD) to compute the 7x7 RMSD matrix (see Wang et al. J Struct. Bio, (2017)).<br> 2. <strong>a100_plumed</strong>, which contains PLUMED input files to compute A<sup>100 </sup>index on OR51E2 trajectories.<br> 3. <strong>initial_structures</strong>, which contains the 6 different conformation for hOR51E2 obtained by the different predictors in the pdb format.<br> 4. <strong>mdp_files</strong>, which contains the GROMACS mdp files to perform all the protocol described in the paper.<br> 5. <strong>topologies</strong>, which contains the 6 different topologies (in .top format) and the initial conformation (in .gro format) for the hOR51E2 embedded in the membrane and solvated.<br> 6. <strong>trajectories</strong>, which contains the 18 (6 systems, 3 replicas per system) different trajectories with the sodium in place close to D69<sup>2.50</sup> without solvent and ions (in .xtc format with a frame every 100 ps) and a reference conformation (in .gro format). Here we have also added the trajectory for the SwissModel-derived simulation without sodium ion in place, where we observed the ion binding. This last trajectory contains also solvent and ions, but with a lower printing frequency (1 ns).
DOI: 10.5281/zenodo.7657973
title: Data supporting "Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study"

description: Simulation data and input files in support of the Manuscript:"Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study".<br> <br> The archive is organized in 5 different folders: 1. <strong>a100_plumed</strong>, which contains PLUMED input files to compute A<sup>100 </sup>index on OR51E2 trajectories.<br> 2. <strong>initial_structures</strong>, which contains the 6 different conformation for hOR51E2 obtained by the different predictors in the pdb format.<br> 3. <strong>mdp_files</strong>, which contains the GROMACS mdp files to perform all the protocol described in the paper.<br> 4. <strong>topologies</strong>, which contains the 6 different topologies (in .top format) and the initial conformation (in .gro format) for the hOR51E2 embedded in the membrane and solvated.<br> 5. <strong>trajectories</strong>, which contains the 6 different trajectories with the sodium in place close to D69<sup>2.50</sup> without solvent and ions (in .xtc format with a frame every 100 ps) and a reference conformation (in .gro format). Here we have also added the trajectory for the SwissModel-derived simulation without sodium ion in place, where we observed the ion binding. This last trajectory contains also solvent and ions, but with a lower printing frequency (1 ns).
DOI: 10.5281/zenodo.7708574
title: Data supporting "Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study"

description: Simulation data and input files in support of the Manuscript:"Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study".<br> <br> The archive is organized in 5 different folders: 1. <strong>a100_plumed</strong>, which contains PLUMED input files to compute A<sup>100 </sup>index on OR51E2 trajectories.<br> 2. <strong>initial_structures</strong>, which contains the 6 different conformation for hOR51E2 obtained by the different predictors in the pdb format.<br> 3. <strong>mdp_files</strong>, which contains the GROMACS mdp files to perform all the protocol described in the paper.<br> 4. <strong>topologies</strong>, which contains the 6 different topologies (in .top format) and the initial conformation (in .gro format) for the hOR51E2 embedded in the membrane and solvated.<br> 5. <strong>trajectories</strong>, which contains the 18 (6 systems, 3 replicas per system) different trajectories with the sodium in place close to D69<sup>2.50</sup> without solvent and ions (in .xtc format with a frame every 100 ps) and a reference conformation (in .gro format). Here we have also added the trajectory for the SwissModel-derived simulation without sodium ion in place, where we observed the ion binding. This last trajectory contains also solvent and ions, but with a lower printing frequency (1 ns).
DOI: 10.5281/zenodo.7817679
title: Data supporting "Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study"

description: Simulation data and input files in support of the Manuscript:"Machine Learning-based Modeling of Olfactory Receptors: Human OR51E2 as a Case Study".<br> <br> The archive is organized in 6 different folders: 1. <strong>7x7_rmsd</strong>, which contains a tcl script (to be run in VMD) to compute the 7x7 RMSD matrix (see Wang et al. J Struct. Bio, (2017)).<br> 2. <strong>a100_plumed</strong>, which contains PLUMED input files to compute A<sup>100 </sup>index on OR51E2 trajectories.<br> 3. <strong>initial_structures</strong>, which contains the 6 different conformation for hOR51E2 obtained by the different predictors in the pdb format.<br> 4. <strong>mdp_files</strong>, which contains the GROMACS mdp files to perform all the protocol described in the paper.<br> 5. <strong>topologies</strong>, which contains the 6 different topologies (in .top format) and the initial conformation (in .gro format) for the hOR51E2 embedded in the membrane and solvated.<br> 6. <strong>trajectories</strong>, which contains the 18 (6 systems, 3 replicas per system) different trajectories with the sodium in place close to D69<sup>2.50</sup> without solvent and ions (in .xtc format with a frame every 100 ps) and a reference conformation (in .gro format). Here we have also added the trajectory for the SwissModel-derived simulation without sodium ion in place, where we observed the ion binding. This last trajectory contains also solvent and ions, but with a lower printing frequency (1 ns).
DOI: 10.6084/m9.figshare.22630570
title: ChatGPT conversation: Custom Image-based Colormap

description: A conversation using OpenAI chat: 04/13/2023 12:50:12
DOI: 10.6084/m9.figshare.22630570.v1
title: ChatGPT conversation: Custom Image-based Colormap

description: A conversation using OpenAI chat: 04/13/2023 12:50:12
DOI: 10.5281/zenodo.7826564
title: SkiYMET meteor radar data at OLAP (2008-2009)

description: SkiYMET meteor radar data from OLAP observatory at São João do Cariri (7.23º S; 36.32º W; dip lat. -22.22), Brazil. The files summarize the parameters of the diurnal, semidiurnal, and terdiurnal tides, such as amplitude and phase, for the zonal and meridional wind components. The winds were estimated for the months of April, July and October of 2009, and December of 2008. These data were used as input to the MIRE model in the study of Fontes et al. (2022).
description: {"references": ["Fontes, Pedro A. et al. (2022).:Effects of the terdiurnal tide on the Sporadic-E layers (Es) development at low latitudes over the Brazilian sector, Ann. Geophys. Discuss. [preprint], https://doi.org/10.5194/angeo-2022-17, in review,."]}
DOI: 10.5517/ccdc.csd.cc2d9g4b
title: CCDC 2213621: Experimental Crystal Structure Determination

description: Related Article: Youcai Ma|2022|CSD Communication|||
description: Related Article: Youcai Ma, Xiaohui Zhang, Chenglong Ma, Wen Xia, Liangzhen Hu, Xiaoyu Dong, Yan Xiong|2023|J.Org.Chem.|88|4264|doi:10.1021/acs.joc.2c02826
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dgkn3
title: CCDC 2218535: Experimental Crystal Structure Determination

description: Related Article: Zirui Chen, Yunnan Duan, Shitao Sun, Bin Lin, Xiaozu Liu, Peijun Liu|2023|J.Org.Chem.|88|4687|doi:10.1021/acs.joc.3c00170
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dkl6s
title: CCDC 2221435: Experimental Crystal Structure Determination

description: Related Article: Bing-Ke Zhu, Hui Xu, Lu Xiao, Xin Chang, Liang Wei, Huailong Teng, Yanfeng Dang, Xiu-Qin Dong, Chun-Jiang Wang|2023|Chemical Science|14|4134|doi:10.1039/D3SC00118K
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dlhh0
title: CCDC 2222312: Experimental Crystal Structure Determination

description: Related Article: Zan Chen, Wenting Huang, Yu Su, Huanfeng Jiang, Wanqing Wu|2023|Chem.Commun.|59|4523|doi:10.1039/D3CC00787A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.7910/dvn/tahkxa
title: PATSTAT Biblio Spring 2021

description: BIbliographical data for spring 2021
DOI: 10.6084/m9.figshare.21695432.v3
title: Data about perceived stress, PTSD symptoms and defense mechanisms during the COVID-19 pandemic

description: Dataset linked to a Data in Brief article.
DOI: 10.14272/zpjvipqpoywxbp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.69 (s, 2H), 7.61 (dd, J = 0.6 Hz, J = 1.8 Hz, 4H), 7.56–7.51 (m, 6H), 7.01–6.99 (m, 2H), 6.88 (d, J = 7.7 Hz, 2H), 6.31 (dd, J = 1.8 Hz, J = 2.4 Hz, 4H), 3.19 (s, 4H).
DOI: 10.14272/zpjvipqpoywxbp-uhfffaoysa-n.1
title: C26H24N10
title: InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2

description: This dataset contains experimental data from a sample (InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H nuclear magnetic resonance spectroscopy (1H NMR) high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/zpjvipqpoywxbp-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 1707 (w), 1593 (m), 1575 (w), 1513 (w), 1458 (m), 1431 (w), 1391 (m), 1368 (w), 1356 (w), 1320 (w), 1315 (w), 1304 (w), 1288 (w), 1261 (w), 1246 (vw), 1206 (w), 1174 (vw), 1160 (w), 1082 (s), 1045 (s), 997 (w), 967 (w), 956 (w), 913 (w), 881 (vw), 821 (m), 775 (vs), 746 (vs), 670 (w), 666 (w), 649 (w), 641 (vs), 613 (w), 607 (w), 554 (w) cm–1.
DOI: 10.14272/zpjvipqpoywxbp-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI+, MeOH): m/z (%) (found): 499.2093 (100), 500.2116 (30.6), 501.2192 (3.5) [M+Na]+; (calc.): 499.2077619 (100) [C26H24N10Na]+, 500.2111168 (28.1) [C2513CH24N10Na]+, 501.2135 (3.8) [C2413C2H24N10Na]+.
DOI: 10.14272/zpjvipqpoywxbp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H24N10/c1-7-21(31-23(9-1)25(33-17-3-13-27-33)34-18-4-14-28-34)11-12-22-8-2-10-24(32-22)26(35-19-5-15-29-35)36-20-6-16-30-36/h1-10,13-20,25-26H,11-12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 161.2 (2 C), 153.9 (2 C), 140.8 (4 C), 137.5 (2 C), 129.9 (4 C), 123.8 (2 C), 119.9 (2 C), 106.6 (4 C), 78.7 (2 C), 36.6 (2 C).
DOI: 10.14272/ctvcmxwporviri-uhfffaoysa-n.1
title: C42H56N10
title: InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3

description: This dataset contains experimental data from a sample (InChI=1S/C42H56N10/c1-39(2,3)33-21-25-49(45-33)37(50-26-22-34(46-50)40(4,5)6)31-17-13-15-29(43-31)19-20-30-16-14-18-32(44-30)38(51-27-23-35(47-51)41(7,8)9)52-28-24-36(48-52)42(10,11)12/h13-18,21-28,37-38H,19-20H2,1-12H3). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 1H nuclear magnetic resonance spectroscopy (1H NMR) high-resolution electrospray ionisation mass spectrometry (HRESIMS) 13C nuclear magnetic resonance spectroscopy (13C NMR)