Ximenynic acid
PubChem CID
5312688
Structure
Chemical Safety
Molecular Formula
Synonyms
- Ximenynic acid
- Ximeninic acid
- 557-58-4
- (E)-Octadec-11-en-9-ynoic acid
- Santalbic acid
Molecular Weight
278.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-09-26
- Modify:2025-01-31
Description
Ximenynic acid is a long-chain fatty acid.
Ximenynic acid has been reported in Jodina rhombifolia, Olax dissitiflora, and other organisms with data available.
Chemical Structure Depiction
(E)-octadec-11-en-9-ynoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
VENIIVIRETXKSV-BQYQJAHWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCC/C=C/C#CCCCCCCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H30O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 11-octadecen-9-ynoic acid
- santalbic acid
- ximenynic acid
- Ximenynic acid
- Ximeninic acid
- 557-58-4
- (E)-Octadec-11-en-9-ynoic acid
- Santalbic acid
- Xymenynic acid
- Agonandoic acid
- trans-11-Octadecen-9-ynoic acid
- 11-Octadecen-9-ynoic acid, (E)-
- UNII-IA0Z48P13W
- 11E-octadecen-9-ynoic acid
- HYDROR IL
- EINECS 209-179-1
- NSC 252625
- NSC-252625
- IA0Z48P13W
- XYMENYNIC ACID [WHO-DD]
- NSC252625
- 11-Octadecen-9-ynoic acid, (11E)-
- Ximenynate
- Ximeninic acid, AldrichCPR
- SCHEMBL40759
- XYMENYNIC ACID [INCI]
- 11(E)-Octadecen-9-ynoic acid
- CHEMBL1967321
- CHEBI:165495
- VENIIVIRETXKSV-BQYQJAHWSA-N
- DTXSID501317249
- LMFA01030560
- (11E)-octadec-11-en-9-ynoic acid
- 11-Octadecen-9-ynoic acid, (E)-(8CI)
- NS00005230
- 11-Octadecen-9-ynoic acid, (E)-(8CI)(9CI)
- Q27280625
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
278.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
278.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
278.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
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
0
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)
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
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)
Household & Commercial/Institutional Products
Information on 1 consumer products that contain Ximenynic acid in the following categories is provided:
• Personal Care
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Not Classified
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VENIIVIRETXKSV-BQYQJAHWSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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/Ximenynic acidhttps://commonchemistry.cas.org/detail?cas_rn=557-58-4
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxXimenynic acidhttps://comptox.epa.gov/dashboard/DTXSID501317249CompTox 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-notice(E)-octadec-11-en-9-ynoic acidhttps://echa.europa.eu/substance-information/-/substanceinfo/100.008.346(E)-octadec-11-en-9-ynoic acid (EC: 209-179-1)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/54600
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Ximenynic acidhttps://www.wikidata.org/wiki/Q27280625LOTUS 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
- Consumer Product Information Database (CPID)LICENSECopyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.https://www.whatsinproducts.com/contents/view/1/6Consumer Products Category Classificationhttps://www.whatsinproducts.com/
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Natural Product Activity and Species Source (NPASS)(E)-Octadec-11-En-9-Ynoic Acidhttps://bidd.group/NPASS/compound.php?compoundID=NPC179764
- Metabolomics Workbench
- 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/
- Springer Nature
- Wikidataxymenynic acidhttps://www.wikidata.org/wiki/Q27280625
- WikipediaXimenynic acidhttps://en.wikipedia.org/wiki/Ximenynic_acid
- 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.htmlximenynic acidhttps://www.ncbi.nlm.nih.gov/mesh/67053760
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388903658https://pubchem.ncbi.nlm.nih.gov/substance/388903658
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