Tectorigenin 4'-sulfate
PubChem CID
131753206
Structure
Molecular Formula
Synonyms
- Tectorigenin 4'-sulfate
- CHEBI:192021
- DTXSID401341641
- [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl] hydrogen sulate
Molecular Weight
380.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2017-11-22
- Modify:2025-01-11
Description
Tectorigenin 4'-sulfate is a member of isoflavones.
Chemical Structure Depiction
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl] hydrogen sulfate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YCLRZPRGSLQMFZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OS(=O)(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H12O9S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
380.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
380.02020313 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
380.02020313 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
660
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Cytoplasm
- Extracellular
- ChEBITectorigenin 4'-sulfatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:192021
- EPA DSSToxTectorigenin 4'-sulfatehttps://comptox.epa.gov/dashboard/DTXSID401341641
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingTectorigenin 4'-sulfatehttp://www.hmdb.ca/metabolites/HMDB0041777
- SpectraBaseTECTORIGENIN-4'-O-SULFATEhttps://spectrabase.com/spectrum/67sdFxh82VD
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS