4-Methylumbelliferyl beta-D-cellobioside
PubChem CID
126287
Structure
Molecular Formula
Synonyms
- 72626-61-0
- 4-Methylumbelliferyl beta-D-cellobioside
- 4-Methylumbelliferyl |A-D-Cellobioside
- 4-METHYLUMBELLIFERYL-beta-D-CELLOBIOPYRANOSIDE
- 7-[(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-4-methylchromen-2-one
Molecular Weight
500.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
4-Methylumbelliferyl beta-D-cellobioside is a member of coumarins and a glycoside.
Chemical Structure Depiction
7-[(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-4-methylchromen-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PRTGXBPFDYMIJH-MKQZUAMYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H28O13
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 4-methylumbelliferylcellobioside
- MUF-beta-D-cellobioside
- 72626-61-0
- 4-Methylumbelliferyl beta-D-cellobioside
- 4-Methylumbelliferyl |A-D-Cellobioside
- 4-METHYLUMBELLIFERYL-beta-D-CELLOBIOPYRANOSIDE
- 7-[(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-4-methylchromen-2-one
- MFCD00063279
- 4-methylumbelliferyl-beta-D-cellobioside
- 4-Methylumbelliferyl b-D-cellobioside
- 4-Methylumbelliferylcellobioside
- 4-Methylumbelliferyl BATE-D-cellobioside
- EINECS 276-744-7
- CHEBI:177566
- PRTGXBPFDYMIJH-MKQZUAMYSA-N
- DTXSID401294953
- 7-{[(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]oxy}oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
- AKOS015899869
- AKOS016015742
- 4-Methylumbelliferyl I(2)-cellobioside
- 4-methylumbeiliferyl-beta-D-cellobioside
- 4-Methylumbelliferyl beta -D-cellobioside
- 7-{[(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]oxy}oxan-2-yl]oxy}-4-methylchromen-2-one
- AS-63224
- HY-137333
- CS-0137858
- NS00063145
- D97721
- 4-Methylumbelliferyl beta-D-cellobioside, glucanase substrate
- 2H-1-Benzopyran-2-one, 7-((4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-4-methyl-
- 4-Methyl-2-oxo-2H-chromen-7-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
- 7-((4-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-4-methyl-2H-1-benzopyran-2-one
- 4-Methylumbelliferyl beta-D-Cellobioside; 2H-1-Benzopyran-2-one, 7-[(4-O-ss-D-glucopyranosyl-ss-D-glucopyranosyl)oxy]-4-methyl-; Coumarin, 7-(ss-cellobiosyloxy)-4-methyl- (6CI); 7-[(4-O-ss-D-Glucopyranosyl-ss-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl cellobiopyranoside
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
500.4 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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
500.15299094 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
500.15299094 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
205 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
776
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
10
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)
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 Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- 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/4.0/4-Methylumbelliferyl β-cellobiosidehttps://commonchemistry.cas.org/detail?cas_rn=72626-61-0
- ChemIDplus4-Methylumbelliferylcellobiosidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0072626610ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4-Methylumbelliferyl β-cellobiosidehttps://comptox.epa.gov/dashboard/DTXSID401294953CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice7-[(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-onehttps://echa.europa.eu/substance-information/-/substanceinfo/100.069.746
- ChEBI4-Methylumbelliferyl beta-D-cellobiosidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:177566
- Japan Chemical Substance Dictionary (Nikkaji)
- 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.html4-methylumbelliferylcellobiosidehttps://www.ncbi.nlm.nih.gov/mesh/67068475
- 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/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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