cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wpubwluskqxznq-sfecmwdfsa-n/chmo0000690
title: thermogravimetry (TG) ((Z)-4-[6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for thermogravimetry (TG)
DOI: 10.14272/wpubwluskqxznq-sfecmwdfsa-n.1
title: (Z)-4-[6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxo-but-2-enoic acid
title: InChI=1S/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

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/C14H20N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10-16-12(18)6-8-14(21)22/h5-8H,1-4,9-10H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-, and canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCCCCCCNC(=O)/C=C\C(=O)O, and by the IUPAC name[cheminf_000107]: (Z)-4-[6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCCCCCCNC(=O)/C=C\C(=O)O 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-15039 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000690 | thermogravimetry (TG) 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/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3480 (w), 3389 (w), 3296 (m), 2915 (s), 2851 (m), 1710 (s), 1634 (vs), 1539 (vs), 1508 (vs), 1473 (vs), 1397 (s), 1380 (s), 1321 (s), 1300 (s), 1226 (s), 1158 (s), 1092 (s), 1026 (vs), 1003 (vs), 956 (s), 894 (m), 851 (vs), 793 (s), 719 (m), 639 (vs), 628 (vs), 591 (vs), 509 (s), 478 (vs), 431 (s), 414 (vs) cm–1.
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.12–9.11 (m, 2H), 6.40 (d, J = 12.5 Hz, 2H), 6.24 (d, J = 12.7 Hz, 2H), 3.16 (q, J = 6.7 Hz, 4H), 1.47–1.42 (m, 4H), 1.25 (s, 16H).Missing protons: carboxyl group (2H)Impurities: residue DMSO (2.54 ppm) and H2O (3.33 ppm)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000690
title: thermogravimetry (TG) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for thermogravimetry (TG)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000470
title: mass spectrometry (MS) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for mass spectrometry (MS) MS (APCI), m/z (%): 379 (10), 363 (8), 362 (74), 361 (100), 300 (5), 299 (6), 295 (5), 283 (11), 282 (49), 281 (95), 280 (17), 279 (58), 271 (5), 257 (7), 255 (5), 253 (5), 235 (9), 225 (17), 202 (9), 201 (23), 184 (8), 171 (5), 167 (5), 166 (6), 157 (5), 149 (11), 120 (5), 111 (8), 110 (7)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.4 (2C), 165.3 (2C), 133.0 (2C), 131.7 (2C), 39.2 (2C), 29.0 (2C), 28.9 (2C), 28.6 (2C), 28.3 (2C), 26.3 (2C). Impurities: residue DMSO (40.4 ppm)
DOI: 10.14272/uipwbiziyffhor-xsyhwhkqsa-n.1
title: (Z)-4-[12-[[(Z)-3-carboxyacryloyl]amino]dodecylamino]-4-keto-but-2-enoic acid
title: InChI=1S/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-

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/C20H32N2O6/c23-17(11-13-19(25)26)21-15-9-7-5-3-1-2-4-6-8-10-16-22-18(24)12-14-20(27)28/h11-14H,1-10,15-16H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b13-11-,14-12-, and canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCCCCCCCCCCCCNC(=O)/C=C\C(=O)O, and by the IUPAC name[cheminf_000107]: (Z)-4-[12-[[(Z)-3-carboxyprop-2-enoyl]amino]dodecylamino]-4-oxobut-2-enoic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCCCCCCCCCCCCNC(=O)/C=C\C(=O)O 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-14917 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000690 | thermogravimetry (TG) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (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/oofbghcvzdgomm-pepzgxqesa-n/chmo0000690
title: thermogravimetry (TG) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for thermogravimetry (TG)
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.43–9.41 (m, 2H), 7.34–7.31 (m, 1H), 7.24–7.21 (m, 3H), 6.42 (d, J = 12.5 Hz, 2H), 6.26 (d, J = 12.5 Hz, 2H), 4.38 (d, J = 5.8 Hz, 4H). Missing protons: carboxyl group (2H). Impurities: residue H2O (3.33 ppm)
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.8 (2C), 165.2 (2C), 138.2 (2C), 132.4 (2C), 131.4 (2C), 128.6 (1C), 126.8 (1C), 126.5 (2C), 42.6 (2C).
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n.1
title: (Z)-4-[[3-[[[(Z)-3-carboxyacryloyl]amino]methyl]benzyl]amino]-4-keto-but-2-enoic acid
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

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/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-, and canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCc1cccc(c1)CNC(=O)/C=C\C(=O)O, and by the IUPAC name[cheminf_000107]: (Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: O=C(/C=C\C(=O)O)NCc1cccc(c1)CNC(=O)/C=C\C(=O)O 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-14936 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 0.0 (°C) Boiling point descriptor[CHEMINF_000257]: 0.0 (°C) 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000690 | thermogravimetry (TG) 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/oofbghcvzdgomm-pepzgxqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3325 (w), 3057 (w), 1704 (s), 1623 (m), 1506 (vs), 1436 (vs), 1401 (vs), 1360 (s), 1284 (s), 1244 (s), 1224 (s), 1213 (s), 1092 (w), 1045 (m), 1009 (s), 902 (w), 853 (vs), 803 (m), 705 (vs), 630 (s), 610 (m), 593 (s), 519 (w), 468 (s), 433 (m), 414 (w) cm–1.
DOI: 10.14272/oofbghcvzdgomm-pepzgxqesa-n/chmo0000470
title: mass spectrometry (MS) ((Z)-4-[[3-[[[(Z)-3-carboxyprop-2-enoyl]amino]methyl]phenyl]methylamino]-4-oxobut-2-enoic acid)
title: InChI=1S/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4-,7-5-

description: dataset for mass spectrometry (MS) MS (APCI), m/z (%): 272 (5), 271 (11), 225 (9), 215 (6), 201 (30), 200 (100), 172 (6), 154 (5), 146 (5), 121 (5), 120 (10), 110 (8), 105 (5)
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000690
title: thermogravimetry (TG) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for thermogravimetry (TG)
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n.1
title: (Z)-4-[4-[[(Z)-3-carboxyacryloyl]amino]anilino]-4-keto-but-2-enoic acid
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

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/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-, and canonical SMILES descriptor[cheminf_000007]: O=C(Nc1ccc(cc1)NC(=O)/C=C\C(=O)O)/C=C\C(=O)O, and by the IUPAC name[cheminf_000107]: (Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: O=C(Nc1ccc(cc1)NC(=O)/C=C\C(=O)O)/C=C\C(=O)O 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-14928 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000690 | thermogravimetry (TG) 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/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3282 (w), 3189 (w), 3084 (w), 3028 (w), 1893 (w), 1696 (s), 1625 (m), 1537 (vs), 1533 (vs), 1504 (vs), 1496 (vs), 1473 (vs), 1401 (vs), 1321 (vs), 1302 (vs), 1257 (vs), 1224 (s), 1045 (m), 1009 (s), 968 (s), 896 (m), 836 (vs), 700 (w), 616 (vs), 579 (s), 523 (s), 410 (vs) cm–1.
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.25 (s, 2H), 10.53 (s, 2H), 7.59 (s, 4H), 6.44 (d, J = 12.2 Hz, 2H), 6.30 (d, J = 12.2 Hz, 2H). Impurities: residue H2O (3.33 ppm)
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000470
title: mass spectrometry (MS) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for mass spectrometry (MS) MS (APCI), m/z (%): 283 (7), 282 (6), 279 (11), 272 (13), 271 (7), 269 (6), 265 (5), 258 (10), 257 (15), 241 (5), 235 (5), 221 (6), 215 (7), 210 (5), 207 (7), 201 (11), 197 (6), 195 (6), 190 (12), 189 (58), 185 (7), 181 (5), 179 (5), 178 (5), 173 (5), 172 (8), 171 (9), 170 (8), 167 (5), 165 (6), 164 (6), 161 (13), 158 (14), 157 (23), 151 (5), 149 (9), 147 (9), 146 (5), 139 (14), 133 (15), 132 (5), 130 (6), 129 (9), 125 (7), 121 (10), 120 (14), 115 (14), 111 (7), 110 (19), 109 (100), 108 (48), 107 (9), 105 (16)
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (125 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 131.2, 130.5, 119.7.
DOI: 10.14272/oumvyhhzwfpsfh-sfecmwdfsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((Z)-4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid)
title: InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5-,8-6-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 166.8 (2C), 163.0 (2C), 134.5 (2C), 131.5 (2C), 130.7 (2C), 120.0 (4C). Impurities: residue DMSO (40.4 ppm)
DOI: 10.25345/c5nk36f92
title: MassIVE MSV000091902 - GNPS negative and positive files 5678
title: jojoba is a shrub with many medicinal uses and pharmacological activiyies
DOI: 10.34740/kaggle/dsv/5654883
title: Egypt Gold Prices | Daily Updated
DOI: 10.7281/t1/onzhus/h2960r
title: Engaging-Men-Study_Coded-Quotations_Masculine Values Framework.zip

description: Coded quotations for codes relevant to the paper “Bringing fear into focus: The intersections of HIV and masculine gender norms in Côte d’Ivoire.” In Excel format. Includes Tab-delimited text format version.
DOI: 10.6084/m9.figshare.22794617
title: Data of ''Isoprene production and its driving factors in the Northwest Pacific Ocean" by Wang et al.

description: Data of ''Isoprene production and its driving factors in the Northwest Pacific Ocean" by Wang et al.
DOI: 10.5517/ccdc.csd.cc12bz5k
title: CCDC 993648: Experimental Crystal Structure Determination

description: Related Article: Wei Wang, Shuo Tong, Qi‐Qiang Wang, Yu‐Fei Ao, De‐Xian Wang, Jieping Zhu|2022|Chem.-Eur.J.|28|e202202507|doi:10.1002/chem.202202507
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.cc1px851
title: CCDC 1576293: Experimental Crystal Structure Determination

description: Related Article: Yuichi Kitamoto, Kazuma Oda, Hiroshi Kita, Tetsutaro Hattori, Shuichi Oi|2023|J.Org.Chem.|88|5852|doi:10.1021/acs.joc.3c00275
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.