(S)-(+)-Curcumene
PubChem CID: 157009761
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| Compound Synonyms | (S)-(+)-Curcumene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | (s)-(+)-curcumene is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring (s)-(+)-curcumene can be found in ginger, which makes (s)-(+)-curcumene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2S)-hex-5-en-2-yl]-4-methylbenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C13H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAJCPKILGSUXNO-LBPRGKRZSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-(S)-ar-Curcumene, (+)-alpha-curcumene, (+)-ar-Curcumene, (S)-(+)-alpha-Curcumene, (S)-(+)-Curcumene, (S)-alpha-Curcumene, (S)-ar-Curcumene, 2-Heptene, 2-methyl-6-p-tolyl-, (S)-(+)- (8CI), ar-Curcumene, (+)-, Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (S)-, d-ar-Curcumene, S-Curcumene, (-)-alpha-Curcumene, (-)-ar-Curcumene, (-)-Curcumene, (R)-(-)-alpha-Curcumene, (R)-(-)-Curcumene, (R)-Curcumene, 2-Heptene, 2-methyl-6-p-tolyl-, (R)-(-)- (8CI), L-alpha-curcumene, l-ar-Curcumene |
| Compound Name | (S)-(+)-Curcumene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8457178615384606 |
| Inchi | InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CCC=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all