4-Hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
PubChem CID
131834075
Structure
Molecular Formula
Synonyms
- 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
- DTXSID801009427
Molecular Weight
306.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-12-07
- Modify:2025-01-18
Chemical Structure Depiction
4-hydroxy-5-(4-hydroxy-3-sulfooxyphenyl)pentanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
HROSNTXKMPHTSL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC(=C(C=C1CC(CCC(=O)O)O)OS(=O)(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H14O8S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
306.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
306.04093857 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
306.04093857 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
150 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
415
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2016.09.28)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acidhttps://comptox.epa.gov/dashboard/DTXSID801009427
- 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/citing4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acidhttp://www.hmdb.ca/metabolites/HMDB0127746
- Wikidata4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acidhttps://www.wikidata.org/wiki/Q83006130
- PubChem
CONTENTS