(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID
102288
Structure
Molecular Formula
Synonyms
- 2595-97-3
- D-(+)-ALLOSE
- (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
- aldehydo-D-allose
- SV1ATP0KYY
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-allose is a D-allose in open-chain form. It is a D-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-L-allose.
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has been reported in Pogostemon cablin with data available.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
aldehydo-All
LINUCS
[][aldehydo-D-All]{}
IUPAC
aldehydo-D-allo-hexose
(2R,3R,4R,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+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GZCGUPFRVQAUEE-BGPJRJDNSA-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)
579-36-2; 41612-82-2
- 2595-97-3
- D-(+)-ALLOSE
- (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
- aldehydo-D-allose
- SV1ATP0KYY
- (2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexanol; D-Allose
- D-aAllose
- AOS
- D-allose (OK)
- D-ALLOSE [MI]
- SCHEMBL36750
- CHEBI:40822
- GEO-04660
- AKOS015924839
- HY-128741
- A1488
- CS-0102532
- NS00100728
- T70678
- Q423216
- (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
- 9483D411-A534-4734-B1C0-5DBC089BF855
- 41612-82-2
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 50.05
129 40.84
103 40.74
117 36.04
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 64.56
205 52.05
129 43.04
117 37.44
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)
D-Allose (annotation moved to)
Protein Structures Count
New Zealand EPA Inventory of Chemical Status
D-Allose: Does not have an individual approval but may be used under an appropriate group standard
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=GZCGUPFRVQAUEE-BGPJRJDNSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
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- ChEBIAldehydo-D-allosehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40822
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanalhttps://www.wikidata.org/wiki/Q423216LOTUS Treehttps://lotus.naturalproducts.net/
- E. coli Metabolome Database (ECMDB)
- KNApSAcK Species-Metabolite Database
- Natural Product Activity and Species Source (NPASS)
- 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
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
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- Wikidataaldehydo-D-allosehttps://www.wikidata.org/wiki/Q423216
- 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 403456599https://pubchem.ncbi.nlm.nih.gov/substance/403456599
- NCBI
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