Cellohexaose
PubChem CID
168958
Structure
Molecular Formula
Synonyms
- CELLOHEXOSE
- (Glu-1-4-glu)3
- CHEMBL1797815
- D-Glucose, O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-
- D-Glucose, O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-
Molecular Weight
990.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-08-08
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
SVG Image
IUPAC Condensed
Glc(b1-4)Glc(b1-4)Glc(b1-4)Glc(b1-4)Glc(b1-4)aldehydo-Glc
LINUCS
[][aldehydo-D-Glc]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{[(4+1)][b-D-Glcp]{}}}}}}
IUPAC
beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-aldehydo-D-gluco-hexose
(2R,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
DJMVHSOAUQHPSN-VXDFXQCISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)CO)CO)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C36H62O31
Computed by PubChem 2.1 (PubChem release 2019.06.18)
2478-35-5
- (Glu-1-4-Glu)3
- cellohexaose
- cellohexose
- CELLOHEXOSE
- (Glu-1-4-glu)3
- CHEMBL1797815
- D-Glucose, O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->4)-
- D-Glucose, O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-
- O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-D-glucose
- DJMVHSOAUQHPSN-VXDFXQCISA-N
- HY-N1915
- BDBM50346888
- CS-0018220
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
990.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-13.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
20
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
20
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
990.32750517 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
990.32750517 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
514Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1490
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
29
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 2019.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlcellohexaosehttps://www.ncbi.nlm.nih.gov/mesh/67099423
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
CONTENTS