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(E)-alpha-bergamotene

PubChem CID: 13889654

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Compound Synonyms (E)-alpha-bergamotene, rel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Description (e)-alpha-bergamotene is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (e)-alpha-bergamotene can be found in a number of food items such as lime, sweet basil, cumin, and pepper (spice), which makes (e)-alpha-bergamotene a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 304.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,5R,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
Prediction Hob 1.0
Class Prenol lipids
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Molecular Formula C15H24
Prediction Swissadme 0.0
Inchi Key YMBFCQPIMVLNIU-KFWWJZLASA-N
Fcsp3 0.7333333333333333
Logs -4.875
Rotatable Bond Count 3.0
Logd 4.325
Synonyms (e)-a-Bergamotene, (e)-Α-bergamotene
Compound Name (E)-alpha-bergamotene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -4.9725133999999995
Inchi InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m1/s1
Smiles CC1=CC[C@@H]2C[C@H]1[C@@]2(C)CCC=C(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Bicyclic monoterpenoids