Sinapic acid 4-O-sulfate
PubChem CID
102354829
Structure
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.
Chemical Structure Depiction
(E)-3-(3,5-dimethoxy-4-sulfooxyphenyl)prop-2-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
KJWQVTFGBFEXMV-ONEGZZNKSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC(=CC(=C1OS(=O)(=O)O)OC)/C=C/C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H12O8S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
2283338-09-8
Property Name
Property Value
Reference
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)
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
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
MoNA ID
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
MoNA ID
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
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBISinapic acid 4-o-sulfatehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229825
- 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/citingSinapic acid 4-O-sulfatehttp://www.hmdb.ca/metabolites/HMDB0060020HMDB0060020_msms_2231488https://hmdb.ca/metabolites/HMDB0060020#spectra
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Natural Product Activity and Species Source (NPASS)
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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