Artemisiatriene
PubChem CID
5320377
Structure
Molecular Formula
Synonyms
- Artemisiatriene
- Artemisia triene
- (3E)-2,5,5-trimethylhepta-1,3,6-triene
- Artemesia triene
- 2,5,5-trimethyl-1,3,6-heptatriene
Molecular Weight
136.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-04
Description
Artemisiatriene is a hydrocarbon.
Artemisiatriene has been reported in Artemisia annua, Artemisia herba-alba, and other organisms with data available.
Chemical Structure Depiction
(3E)-2,5,5-trimethylhepta-1,3,6-triene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
BYLJEQIUXOYKOB-BQYQJAHWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=C)/C=C/C(C)(C)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H16
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Artemisiatriene
- Artemisia triene
- (3E)-2,5,5-trimethylhepta-1,3,6-triene
- Artemesia triene
- 2,5,5-trimethyl-1,3,6-heptatriene
- 29548-02-5
- 1,3,6-Heptatriene, 2,5,5-trimethyl-
- BYLJEQIUXOYKOB-BQYQJAHWSA-N
- CHEBI:230350
- DTXSID301316683
- 3,3,6-Trimethyl-1,4,6-heptatriene
- 18383-70-5
- (3E)-2,5,5-Trimethyl-1,3,6-heptatriene
- Q67879702
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
136.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
136.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
136.125200510 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
159
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)
Standard non-polar
921, 923, 924, 918
Semi-standard non-polar
922, 929, 927, 924, 928, 914.7
Standard polar
1072
NIST Number
61693
Library
Main library
Total Peaks
68
m/z Top Peak
93
m/z 2nd Highest
121
m/z 3rd Highest
79
Thumbnail
NIST Number
281682
Library
Replicate library
Total Peaks
30
m/z Top Peak
93
m/z 2nd Highest
121
m/z 3rd Highest
91
Thumbnail
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
- Extracellular
- Membrane
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/Artemisia trienehttps://commonchemistry.cas.org/detail?cas_rn=18383-70-5
- EPA DSSToxArtemisia trienehttps://comptox.epa.gov/dashboard/DTXSID301316683CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingArtemisiatrienehttp://www.hmdb.ca/metabolites/HMDB0041574
- ChEBIArtemisiatrienehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:230350
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Artemisiatrienehttps://www.wikidata.org/wiki/Q67879702LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database2,5,5-trimethyl-1,3,6-Heptatrienehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00052602
- Natural Product Activity and Species Source (NPASS)
- Metabolomics Workbench
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1,3,6-Heptatriene, 2,5,5-trimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase1,3,6-HEPTATRIENE, 2,5,5-TRIMETHYL-https://spectrabase.com/spectrum/B6oYLLSB73vArtemisia trienehttps://spectrabase.com/spectrum/JxZH0tc5CkPARTEMISIA-TRIENEhttps://spectrabase.com/spectrum/IbQgLIEcLJs
- Springer Nature
- Wikidataartemisia trienehttps://www.wikidata.org/wiki/Q67879702
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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