Stemar-13-ene
PubChem CID: 15161496
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| Compound Synonyms | stemar-13-ene, (4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene, Stemarene, syn-Stemar-13-ene, (+)-13-Stemarene, (+)-Stemar-13-ene, CHEBI:50069, MCRAOCBPZAIHJQ-QBYKVAOYSA-N, DTXSID501027117, LMPR0104030008, 138883-56-4, C18223, Q7607306, (1R,2S,7S,10S,13R)-2,6,6,12-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | MCRAOCBPZAIHJQ-QBYKVAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | Stemar-13-ene |
| Description | Stemar-13-ene is a member of the class of compounds known as stemarane diterpenoids. Stemarane diterpenoids are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19). Thus, stemar-13-ene is considered to be an isoprenoid lipid molecule. Stemar-13-ene can be found in rice, which makes stemar-13-ene a potential biomarker for the consumption of this food product. |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,7S,10S,13R)-2,6,6,12-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 |
| Smiles | CC1=C[C@@H]2CC[C@@H]3[C@@]([C@@]24CC[C@@H]1C4)(CCCC3(C)C)C |
| Xlogp | 6.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H32 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all