Modiolide B
PubChem CID
11745259
Structure
Molecular Formula
Synonyms
- Modiolide B
- (2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
- CHEMBL476705
- DNUDFISZTSNQPJ-ZWPSSFCZSA-
- CHEBI:210584
Molecular Weight
182.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-26
- Modify:2025-01-18
Description
Modiolide B is an oxacycle.
Modiolide B has been reported in Paraphaeosphaeria with data available.
Chemical Structure Depiction
(2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
DNUDFISZTSNQPJ-ZWPSSFCZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@@H]1CC/C=C/[C@H](/C=C\C(=O)O1)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H14O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
modiolide B
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
182.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
182.094294304 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
182.094294304 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
230
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
2
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
2
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 2010.01.29)
Fatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
1D NMR Spectra
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
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Modiolide Bhttps://www.wikidata.org/wiki/Q77520061LOTUS Treehttps://lotus.naturalproducts.net/
- 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.html
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench
- NMRShiftDB
- SpectraBaseMODIOLIDE-Bhttps://spectrabase.com/spectrum/7ndQWF8ccwNDNUDFISZTSNQPJ-ZWPSSFCZSA-Nhttps://spectrabase.com/spectrum/JMauHwSjtXR
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataModiolide Bhttps://www.wikidata.org/wiki/Q77520061
- 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.htmlmodiolide Bhttps://www.ncbi.nlm.nih.gov/mesh/67476744
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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