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Abe(a1-3)Man2Ac

PubChem CID
91855280
Structure
Abe(a1-3)Man2Ac_small.png
Abe(a1-3)Man2Ac_3D_Structure.png
Molecular Formula
Molecular Weight
352.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-09-10
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Abe(a1-3)Man2Ac.png

1.2 3D Conformer

2 Biologic Description

1 of 2
SVG Image
SVG Image
WURCS
WURCS=2.0/2,2,1/[u1122h_2*OCC/3=O][a2d12m-1a_1-5]/1-2/a3-b1
IUPAC Condensed
Abe(a1-3)Man2Ac
2 of 2
SVG Image
SVG Image
IUPAC Condensed
Abe(a1-3)Man2Ac
LINUCS
[][D-Manp2Ac]{[(3+1)][a-D-Abep]{}}
IUPAC
3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-2-O-acetyl-D-manno-hexopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C14H24O10/c1-5-7(17)3-8(18)14(21-5)24-11-10(19)9(4-15)23-13(20)12(11)22-6(2)16/h5,7-15,17-20H,3-4H2,1-2H3/t5-,7-,8-,9-,10-,11+,12+,13?,14-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

RDFSYJMIWNCEPX-WBBAYLHFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](OC([C@H]2OC(=O)C)O)CO)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C14H24O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 GlyTouCan Accession

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
352.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
352.13694696 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
352.13694696 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
155 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
432
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
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2019.01.04)

6 Classification

6.1 Glycan Naming and Subsumption Ontology (GNOme)

7 Information Sources

CONTENTS