9,10,13-Trihydroxy-11-octadecenoic acid
PubChem CID
5282965
Structure
Molecular Formula
Synonyms
- 9,10,13-Trihydroxy-11-octadecenoic acid
- 29907-57-1
- 9,10,13-TriHOME
- (E)-9,10,13-Trihydroxy-11-octadecenoic acid
- (E)-9,10,13-trihydroxyoctadec-11-enoic acid
Molecular Weight
330.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-01-13
- Modify:2025-01-11
Description
9,10,13-TriHOME is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a TriHOME, a monounsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
Chemical Structure Depiction
(E)-9,10,13-trihydroxyoctadec-11-enoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NTVFQBIHLSPEGQ-BUHFOSPRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H34O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 12, 13, 15-trihydroxy-9-octadecenoic acid
- 9,10,13-3OHC18A
- 9,10,13-trihydroxy-11-octadecenoic acid
- 9,10,13-Trihydroxy-11-octadecenoic acid
- 29907-57-1
- 9,10,13-TriHOME
- (E)-9,10,13-Trihydroxy-11-octadecenoic acid
- (E)-9,10,13-trihydroxyoctadec-11-enoic acid
- 9,10,13-TriHOME(11)
- (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid
- 185253-41-2
- 11-Octadecenoic acid, 9,10,13-trihydroxy-, (11E)-
- 9,10,13-Trihydroxyoctadec-11-enoic acid
- 9,10,13-3OHC18A
- SCHEMBL1134687
- CHEBI:34499
- DTXSID90904326
- LMFA02000168
- (11E)-9,10,13-trihydroxyoctadecenoic acid
- 11-Octadecenoic acid, 9,10,13-trihydroxy-, (E)-
- Q27116111
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
330.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
330.24062418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
330.24062418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
98 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
317
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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)
Fatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
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
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NTVFQBIHLSPEGQ-BUHFOSPRSA-N
- 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/4.0/9,10,13-Trihydroxy-(E)-11-octadecenoic acidhttps://commonchemistry.cas.org/detail?cas_rn=29907-57-1
- ChemIDplus9,10,13-Trihydroxy-11-octadecenoic acidhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0029907571ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox9,10,13-Trihydroxy-11-octadecenoic acidhttps://comptox.epa.gov/dashboard/DTXSID90904326CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI9,10,13-TriHOMEhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34499
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp9,10,13-trihydroxy-11-octadecenoic acidhttps://ctdbase.org/detail.go?type=chem&acc=C092913
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench9,10,13-TriHOME(11)https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=2204
- Natural Product Activity and Species Source (NPASS)
- Springer Nature
- Wikidata
- 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.html9,10,13-trihydroxy-11-octadecenoic acidhttps://www.ncbi.nlm.nih.gov/mesh/67092913
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403635155https://pubchem.ncbi.nlm.nih.gov/substance/403635155
- NCBI
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