aldehydo-D-talose
PubChem CID
99459
Structure
Molecular Formula
Synonyms
- 2595-98-4
- D-(+)-Talose
- aldehydo-D-talose
- (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
- D(+)-Talose
Molecular Weight
180.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2004-09-16
- Modify:2025-01-11
Description
Aldehydo-D-talose is d-Talose in its acyclic form.
aldehydo-D-talose has been reported in Pogostemon cablin with data available.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
aldehydo-Tal
LINUCS
[][aldehydo-D-Tal]{}
IUPAC
aldehydo-D-talo-hexose
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GZCGUPFRVQAUEE-KAZBKCHUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H12O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 2595-98-4
- D-(+)-Talose
- aldehydo-D-talose
- (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
- D(+)-Talose
- 8ZW23G7NVD
- NSC-224293
- EINECS 219-996-5
- TALOSE, D-
- UNII-8ZW23G7NVD
- SCHEMBL37336
- CHEBI:68461
- DTXSID701318243
- GEO-04668
- MFCD00135834
- AKOS024256927
- HY-W145492
- NSC 224293
- CS-0214426
- NS00081525
- T72182
- Q423195
- W-202099
- A02CA752-AB99-4BBF-84BA-31F5846CA891
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
180.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
180.06338810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
180.06338810 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
118 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
138
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
4
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
Leco Pegasus IV
Instrument Type
GC-EI-TOF
Ionization Mode
positive
Top 5 Peaks
147 100
205 80.18
319 67.27
160 60.06
103 52.95
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
Leco Pegasus IV
Instrument Type
GC-EI-TOF
Ionization Mode
positive
Top 5 Peaks
147 100
103 74.97
205 61.26
319 35.54
160 32.93
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.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GZCGUPFRVQAUEE-KAZBKCHUSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBIAldehydo-D-talosehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68461
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/aldehydo-D-talosehttps://www.wikidata.org/wiki/Q423195LOTUS Treehttps://lotus.naturalproducts.net/
- 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
- Metabolomics Workbench
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidataaldehydo-D-talosehttps://www.wikidata.org/wiki/Q423195
- Wiley
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403456601https://pubchem.ncbi.nlm.nih.gov/substance/403456601
- NCBI
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