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18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid

PubChem CID
9543590
Structure
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid_small.png
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL481648
  • 18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
  • BDBM50259777
  • LMFA01030675
  • 18-bromooctadeca-(9E,17E)-diene-7,15-diynoic acid
Molecular Weight
351.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-08-30
  • Modify:
    2025-01-11
Description
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid has been reported in Xestospongia testudinaria with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(9E,17E)-18-bromooctadeca-9,17-dien-7,15-diynoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7-10,12,14,16H2,(H,20,21)/b2-1+,17-15+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PKRHWWLSHFMWNA-UUUWWEMDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C(CCC#C/C=C/CCCCC#C/C=C/Br)CCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H23BrO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.7
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
350.08814 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
350.08814 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
462
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
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
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)

3.2 Chemical Classes

3.2.1 Lipids

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

9 Classification

9.1 LIPID MAPS Classification

9.2 ChEMBL Target Tree

9.3 LOTUS Tree

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access 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
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. LIPID MAPS
    18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
    https://lipidmaps.org/databases/lmsd/LMFA01030675
    Lipid Classification
    https://www.lipidmaps.org/
  4. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
    https://www.wikidata.org/wiki/Q76393958
  5. Natural Product Activity and Species Source (NPASS)
    18-Bromooctadeca-(9E,17E)-Diene-7,15-Diynoic Acid
    https://bidd.group/NPASS/compound.php?compoundID=NPC267817
  6. Metabolomics Workbench
  7. SpectraBase
    18-BROMOOCTADECA-(9E,17E)-DIENE-7,15-DIYNOIC-ACID
    https://spectrabase.com/spectrum/J00vnaMmq6Q
  8. Wikidata
    18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
    https://www.wikidata.org/wiki/Q76393958
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS