Amestolkolide B
PubChem CID
71550882
Structure
Molecular Formula
Synonyms
- Amestolkolide B
- (1R,2S,11R,12R,14R,17R,19R,21S)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
- (1R,2S,11R,12R,14R,17R,19R,21S)-2,6,6,14,19-pentamethylspiro(7,16,18-trioxapentacyclo(12.6.1.02,12.05,10.017,21)henicosa-4,9-diene-11,2'-oxirane)-3,8,15,20-tetrone
- CHEMBL5202097
- CHEBI:215300
Molecular Weight
442.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-06-11
- Modify:2025-01-18
Description
Amestolkolide B is a furopyran.
Amestolkolide B has been reported in Talaromyces amestolkiae with data available.
Chemical Structure Depiction
(1R,2S,11R,12R,14R,17R,19R,21S)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3/t10-,13-,16+,17-,19-,22-,23-,24+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PCBBMDQLBUYDDZ-NBYUEMIISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@@H]1C(=O)[C@@H]2[C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]46CO6)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H26O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- Amestolkolide B
- (1R,2S,11R,12R,14R,17R,19R,21S)-2,6,6,14,19-pentamethylspiro[7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,9-diene-11,2'-oxirane]-3,8,15,20-tetrone
- (1R,2S,11R,12R,14R,17R,19R,21S)-2,6,6,14,19-pentamethylspiro(7,16,18-trioxapentacyclo(12.6.1.02,12.05,10.017,21)henicosa-4,9-diene-11,2'-oxirane)-3,8,15,20-tetrone
- CHEMBL5202097
- CHEBI:215300
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
442.5 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 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
442.16276778 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
442.16276778 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
109 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1080
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
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 2012.11.26)
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
- ChEBIAmestolkolide Bhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:215300
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Amestolkolide Bhttps://www.wikidata.org/wiki/Q105205578LOTUS 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
- Metabolomics Workbench
- WikidataAmestolkolide Bhttps://www.wikidata.org/wiki/Q105205578
- PubChem
- 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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