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Sinapic acid 4-O-sulfate

PubChem CID
102354829
Structure
Sinapic acid 4-O-sulfate_small.png
Sinapic acid 4-O-sulfate_3D_Structure.png
Molecular Formula
Synonyms
  • Sinapic acid 4-O-sulfate
  • Sinapic acid sulfate
  • CHEBI:229825
  • (E)-3-(3,5-dimethoxy-4-sulooxyphenyl)prop-2-enoic acid
Molecular Weight
304.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-25
  • Modify:
    2025-01-18
Description
Sinapic acid 4-o-sulfate is a hydroxycinnamic acid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sinapic acid 4-O-sulfate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(3,5-dimethoxy-4-sulfooxyphenyl)prop-2-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C11H12O8S/c1-17-8-5-7(3-4-10(12)13)6-9(18-2)11(8)19-20(14,15)16/h3-6H,1-2H3,(H,12,13)(H,14,15,16)/b4-3+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KJWQVTFGBFEXMV-ONEGZZNKSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

COC1=CC(=CC(=C1OS(=O)(=O)O)OC)/C=C/C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H12O8S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2283338-09-8

2.3.2 ChEBI ID

2.3.3 HMDB ID

2.3.4 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
304.02528851 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
304.02528851 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
128 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
438
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 MS-MS

1 of 2
Spectra ID
Ionization Mode
Negative
Top 5 Peaks

193.0134 100

121.0286 70.93

149.0236 64.01

208.0367 61.54

164.0472 52.52

Thumbnail
Thumbnail
2 of 2
Spectra ID
Ionization Mode
Negative
Top 5 Peaks

223.0599 100

303.0171 35.13

208.0367 11.70

259.0278 4.39

164.0469 3.41

Thumbnail
Thumbnail

4.1.2 LC-MS

1 of 2
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
303.018
Instrument
Waters SYNAPT-G2 QTOF
Instrument Type
LC-ESI-QTOF
Ionization
Electrospray Ionization (ESI)
Ionization Mode
negative
Collision Energy
10 eV
Retention Time
8.11
Top 5 Peaks

223.0599 100

303.0171 35.13

208.0367 11.70

259.0278 4.39

164.0469 3.41

Thumbnail
Thumbnail
2 of 2
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
303.018
Instrument
Waters SYNAPT-G2 QTOF
Instrument Type
LC-ESI-QTOF
Ionization
Electrospray Ionization (ESI)
Ionization Mode
negative
Collision Energy
30 eV
Retention Time
8.11
Top 5 Peaks

193.0134 100

121.0286 70.93

149.0236 64.01

208.0367 61.54

164.0472 52.52

Thumbnail
Thumbnail

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Taxonomy

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB 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/citing
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  5. Natural Product Activity and Species Source (NPASS)
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS