cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/zsqdinygpvltcm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-hydroxy-5-methoxy-5-phenacyl-4-phenylfuran-2-one)
title: InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/zsqdinygpvltcm-uhfffaoysa-n/chmo0002382
title: double-quantum-filtered correlation spectroscopy (DQF-COSY) (3-hydroxy-5-methoxy-5-phenacyl-4-phenylfuran-2-one)
title: InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3

description: dataset for double-quantum-filtered correlation spectroscopy (DQF-COSY)
DOI: 10.14272/zsqdinygpvltcm-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (3-hydroxy-5-methoxy-5-phenacyl-4-phenylfuran-2-one)
title: InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/jijbmatwfkipns-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H22O6/c37-31-27(23-17-9-3-10-18-23)35(41)33(39)25(21-13-5-1-6-14-21)29(31)30-26(22-15-7-2-8-16-22)34(40)36(42)28(32(30)38)24-19-11-4-12-20-24/h1-20,41-42H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0000724
title: one-dimensional nuclear Overhauser enhancement spectroscopy (1D NOESY) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for one-dimensional nuclear Overhauser enhancement spectroscopy (1D NOESY)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gxmjkxbncxnacs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione)
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.6084/m9.figshare.28722197
title: <b>Supplementary material for :"</b><b>The Gut Microbiome Mediates the Beneficial Effects of Pentadecanoic Acid on Bladder Cancer Occurrence and Progression through Lipid Metabolism"</b>

description: <b>Supplementary material for :"</b><b>The Gut Microbiome Mediates the Beneficial Effects of Pentadecanoic Acid on Bladder Cancer Occurrence and Progression through Lipid Metabolism"</b>
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hmcugcphzljkms-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) (4-methoxy-3,6-diphenylbenzene-1,2-diol)
title: InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0002541
title: high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lqkbsbwzjohant-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H16O6/c1-24-19(11-15(21)12-7-9-14(20)10-8-12)16(17(22)18(23)25-19)13-5-3-2-4-6-13/h2-10,20,22H,11H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fkqqkmgwcjgucs-uhfffaoysa-n.1
title: Atromentin
title: InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H

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/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H, and canonical SMILES descriptor[cheminf_000007]: Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O, and by the IUPAC name[cheminf_000107]: 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione.
 
 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-50740

 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:0002382 | double-quantum-filtered correlation spectroscopy (DQF-COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (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/gxmjkxbncxnacs-uhfffaoysa-n.1
title: Deoxypolyporic acid
title: InChI=1S/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H

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/C18H12O3/c19-15-11-14(12-7-3-1-4-8-12)17(20)18(21)16(15)13-9-5-2-6-10-13/h1-11,21H, and canonical SMILES descriptor[cheminf_000007]: O=C1C=C(c2ccccc2)C(=O)C(=C1c1ccccc1)O, and by the IUPAC name[cheminf_000107]: 3-hydroxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione.
 
 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-50702

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000724 | one-dimensional nuclear Overhauser enhancement spectroscopy (1D NOESY)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/hdxidaayqiuqqs-uhfffaoysa-n.1
title: Dihydroxyterferol
title: InChI=1S/C19H16O5/c1-24-16-10-15(11-2-6-13(20)7-3-11)18(22)19(23)17(16)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3

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/C19H16O5/c1-24-16-10-15(11-2-6-13(20)7-3-11)18(22)19(23)17(16)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)O)O, and by the IUPAC name[cheminf_000107]: 3,6-bis(4-hydroxyphenyl)-4-methoxybenzene-1,2-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-50780

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-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/hlfcrngntflppx-uhfffaoysa-n.1
title: Deoxyascocorynin
title: InChI=1S/C18H12O4/c19-13-8-6-11(7-9-13)14-10-15(20)16(18(22)17(14)21)12-4-2-1-3-5-12/h1-10,19,22H

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/C18H12O4/c19-13-8-6-11(7-9-13)14-10-15(20)16(18(22)17(14)21)12-4-2-1-3-5-12/h1-10,19,22H, and canonical SMILES descriptor[cheminf_000007]: Oc1ccc(cc1)C1=CC(=O)C(=C(C1=O)O)c1ccccc1, 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-50750

 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:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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