Methyl triacetyl-6-deoxy-beta-L-idopyranoside
PubChem CID
134765152
Structure
Molecular Formula
Synonyms
METHYL TRIACETYL-6-DEOXY-BETA-L-IDOPYRANOSIDE
Molecular Weight
304.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-09-05
- Modify:2024-12-14
Chemical Structure Depiction
SVG Image
IUPAC Condensed
6-deoxy-Hex1Me2Ac3Ac4Ac
IUPAC
methyl 2,3,4-tri-O-acetyl-6-deoxy-hexopyranoside
[(2S,4R,5R)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl] acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10?,11+,12+,13?/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
RTVWBDNQHISFHI-ZEDCYTHJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@H]1C([C@H]([C@H](C(O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H20O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
304.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
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
304.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
304.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
97.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
407
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
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-6L
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
43 99.99
115 66.90
157 50
113 23.80
217 22.70
License
CC BY-NC-SA
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-6L
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
43 99.99
157 25.10
115 14.20
100 11.50
83 11.50
License
CC BY-NC-SA
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseMETHYL TRIACETYL-6-DEOXY-ALPHA-L-IDOPYRANOSIDEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27RTVWBDNQHISFHI-ZEDCYTHJSA-N%27)
- PubChem
CONTENTS