Colletoic acid
PubChem CID
24854349
Structure
Molecular Formula
Synonyms
- Colletoic acid
- CHEMBL4529787
- (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
- (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
- Colletoate
Molecular Weight
252.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-07-21
- Modify:2025-01-11
Description
Colletoic acid is a secondary alcohol.
Colletoic acid has been reported in Colletotrichum gloeosporioides with data available.
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
(1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
ZIOMQRRFPWLXDN-XFMPKHEZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H24O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
colletoic acid
- Colletoic acid
- CHEMBL4529787
- (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
- (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
- Colletoate
- (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro(4.5)dec-7-ene-4-carboxylic acid
- (1S,4S,5S,9S)-9-Hydroxy-8-methyl-4-(propan-2-yl)spiro(4.5)dec-7-ene-1-carboxylate
- (1S,4S,5S,9S)-9-Hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylate
- CHEBI:217274
- BDBM50504041
- NCGC00488559-01
- 7H6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
252.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
252.17254462 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
252.17254462 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
372
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
4
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)
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
Protein Structures 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/Colletoic acidhttps://www.wikidata.org/wiki/Q76512908LOTUS 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsColletoic acidhttps://www.npatlas.org/explore/compounds/NPA015451The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutColletoic acidhttps://pharos.nih.gov/ligands/F2PLT8DUHHNB
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- SpectraBaseCOLLETOIC_ACIDhttps://spectrabase.com/spectrum/Jgb22dYJp3v
- The Cambridge Structural Database
- 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/
- WikidataColletoic acidhttps://www.wikidata.org/wiki/Q76512908
- 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.htmlcolletoic acidhttps://www.ncbi.nlm.nih.gov/mesh/67532324
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS