(-)-beta-Selinene
PubChem CID
28237
Structure
Molecular Formula
Synonyms
- (-)-beta-selinene
- (3S,4aR,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
- CHEBI:49274
- (4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
- 17066-67-0
Molecular Weight
204.35 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Description
(-)-beta-selinene is the (4aS,7S,8aR)-stereoisomer of beta-selinene. It is an enantiomer of a (+)-beta-selinene.
(-)-beta-Selinene has been reported in Cyperus rotundus, Hyalosperma glutinosum, and other organisms with data available.
Chemical Structure Depiction
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YOVSPTNQHMDJAG-ZNMIVQPWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H24
Computed by PubChem 2.2 (PubChem release 2021.10.14)
17066-67-0
- beta-selinene
- beta-selinene, ((4aalpha,7alpha,8abeta)-(+-))-isomer
- beta-selinene, (4aR-(4aalpha,7beta,8aalpha))-isomer
- beta-selinene, (4aS-(4aalpha,7beta,8abeta))-isomer
- (-)-beta-selinene
- (3S,4aR,8aS)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
- CHEBI:49274
- (4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene
- 17066-67-0
- (4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene (5beta,7alpha,10alpha)-eudesma-4(14),11-diene
- (5beta,7alpha,10alpha)-eudesma-4(14),11-diene
- (4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene
- YOVSPTNQHMDJAG-ZNMIVQPWSA-N
- LMPR0103190010
- 5bH,7b,10a-selina-4(14),11-diene
- Q27121583
- 473-12-1
- Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, (4aR-(4aalpha,7alpha,8abeta))-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
204.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.4
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
286
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
3
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 2021.10.14)
Standard polar
1733
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
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
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI(-)-beta-selinenehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49274
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(-)-beta-Selinenehttps://www.wikidata.org/wiki/Q27121583LOTUS Treehttps://lotus.naturalproducts.net/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPS(-)-beta-selinenehttps://lipidmaps.org/databases/lmsd/LMPR0103190010Lipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law5bH,7b,10a-selina-4(14),11-dienehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase(-)-BETA-SELINENEhttps://spectrabase.com/spectrum/LGbMHAA5ozh
- Wikidata(-)-beta-selinenehttps://www.wikidata.org/wiki/Q27121583
- 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.htmlbeta-selinenehttps://www.ncbi.nlm.nih.gov/mesh/67087920
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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