cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/uhjoukyfwvjred-fohmnmeqsa-n.1
title: C21H34O4
title: InChI=1S/C21H34O4/c1-19-12-18(23)17(22)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20)24-9-10-25-21/h13-18,22-23H,3-12H2,1-2H3/t13-,14?,15-,16-,17+,18-,19-,20-/m0/s1

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/C21H34O4/c1-19-12-18(23)17(22)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20)24-9-10-25-21/h13-18,22-23H,3-12H2,1-2H3/t13-,14?,15-,16-,17+,18-,19-,20-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O[C@H]1C[C@@]2(C)[C@H](C[C@H]1O)CCC1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)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-8014

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/uhjoukyfwvjred-ncsooznjsa-n.3
title: (2R,3R,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-2,3-diol
title: InChI=1S/C21H34O4/c1-19-12-18(23)17(22)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20)24-9-10-25-21/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1

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/C21H34O4/c1-19-12-18(23)17(22)11-13(19)3-4-14-15(19)5-7-20(2)16(14)6-8-21(20)24-9-10-25-21/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O[C@@H]1C[C@@]2(C)[C@H](C[C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C, and by the IUPAC name[cheminf_000107]: (2R,3R,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-2,3-diol.
 
 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-8115

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/uilhxpypclmxal-qvjuqyadsa-n.1
title: C28H38O4
title: InChI=1S/C28H38O4/c1-18(29)32-24-14-20-8-9-21-22-10-11-26(30-16-19-6-4-3-5-7-19)27(22,2)13-12-23(21)28(20)15-25(24)31-17-28/h3-7,20-26H,8-17H2,1-2H3/t20-,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1

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/C28H38O4/c1-18(29)32-24-14-20-8-9-21-22-10-11-26(30-16-19-6-4-3-5-7-19)27(22,2)13-12-23(21)28(20)15-25(24)31-17-28/h3-7,20-26H,8-17H2,1-2H3/t20-,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]42C[C@@H]1OC4)CC[C@]1([C@H]3CC[C@@H]1OCc1ccccc1)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-7993

 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: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/upkmiedtmitrbu-vxbmvyaysa-n.1
title: C28H40O3
title: InChI=1S/C28H40O3/c1-19(29)31-22-13-15-27(2)21(17-22)9-10-23-24-11-12-26(28(24,3)16-14-25(23)27)30-18-20-7-5-4-6-8-20/h4-8,21-26H,9-18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1

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/C28H40O3/c1-19(29)31-22-13-15-27(2)21(17-22)9-10-23-24-11-12-26(28(24,3)16-14-25(23)27)30-18-20-7-5-4-6-8-20/h4-8,21-26H,9-18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCc1ccccc1)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-8060

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/vbqxahgswbvpbx-feqouaihsa-n.1
title: C23H34O5
title: InChI=1S/C23H34O5/c1-13(24)27-20-11-15-5-6-16-17-7-8-21(28-14(2)25)22(17,3)10-9-18(16)23(15,4)12-19(20)26/h15-18,20-21H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1

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/C23H34O5/c1-13(24)27-20-11-15-5-6-16-17-7-8-21(28-14(2)25)22(17,3)10-9-18(16)23(15,4)12-19(20)26/h15-18,20-21H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(CC1=O)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)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-7969

 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: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/vrkrbsfcybeksx-caqmsidysa-n.1
title: C26H38O2
title: InChI=1S/C26H38O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,19-24,27H,8-17H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1

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/C26H38O2/c1-25-14-12-20(27)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)28-17-18-6-4-3-5-7-18/h3-7,19-24,27H,8-17H2,1-2H3/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCc1ccccc1)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-8009

 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: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/webyufurdmqiqn-usoajaoksa-n.1
title: C19H28O3
title: InChI=1S/C19H28O3/c1-18(10-12-21)13(8-11-20)3-4-14-15-5-6-17(22)19(15,2)9-7-16(14)18/h11-16H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

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/C19H28O3/c1-18(10-12-21)13(8-11-20)3-4-14-15-5-6-17(22)19(15,2)9-7-16(14)18/h11-16H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O=CC[C@@]1(C)[C@H](CC=O)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1=O)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-8118

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/wmkwiejzknctiz-gvzusxlxsa-n.1
title: C25H44OSi
title: InChI=1S/C25H44OSi/c1-23(2,3)27(6,7)26-22-14-13-20-19-12-11-18-10-8-9-16-24(18,4)21(19)15-17-25(20,22)5/h8-9,18-22H,10-17H2,1-7H3/t18-,19?,20+,21+,22+,24+,25+/m1/s1

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/C25H44OSi/c1-23(2,3)27(6,7)26-22-14-13-20-19-12-11-18-10-8-9-16-24(18,4)21(19)15-17-25(20,22)5/h8-9,18-22H,10-17H2,1-7H3/t18-,19?,20+,21+,22+,24+,25+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: C[C@@]12CC[C@H]3C([C@@H]2CC[C@@H]1O[Si](C(C)(C)C)(C)C)CC[C@@H]1[C@]3(C)CC=CC1, 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-8028

 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:0000630 | infrared absorption spectroscopy (IR)
 
 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/wplcxmvuvawrqc-gpfhpjnksa-n.1
title: (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
title: InChI=1S/C19H28O2/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-16H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,18-,19-/m0/s1

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/C19H28O2/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-16H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,18-,19-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1O[C@H]1C2, and by the IUPAC name[cheminf_000107]: (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one.
 
 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-8129

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/wwfvspnpdbqpjd-uhfffaoysa-n.1
title: 5-(oxolan-2-yl)pentanenitrile
title: InChI=1S/C9H15NO/c10-7-3-1-2-5-9-6-4-8-11-9/h9H,1-6,8H2

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/C9H15NO/c10-7-3-1-2-5-9-6-4-8-11-9/h9H,1-6,8H2, and canonical SMILES descriptor[cheminf_000007]: N#CCCCCC1CCCO1, and by the IUPAC name[cheminf_000107]: 5-(oxolan-2-yl)pentanenitrile.
 
 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-10976

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/xnjozxwlefefex-dswgtcotsa-n.1
title: (3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
title: InChI=1S/C21H34O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1

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/C21H34O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1, and canonical SMILES descriptor[cheminf_000007]: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C)C, and by the IUPAC name[cheminf_000107]: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.
 
 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-7953

 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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