Crispane
PubChem CID: 131752434
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| Compound Synonyms | Crispane, Lasidiol angelate, CHEBI:175103, [(1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NXPBEWQMSGGADR-XUDYDAPFSA-N |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | 8-Daucene-5,10-diol, 10-Angeloyl, Crispane, Lasidiol angelate, (1S,2S,4AS,8as)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid |
| Heavy Atom Count | 23.0 |
| Compound Name | Crispane |
| Kingdom | Organic compounds |
| Description | Isolated from Lasianthaea fruticosa and parsley Petroselinum crispum [DFC]. Crispane is found in herbs and spices and parsley. |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C=C([C@]2(CCCC[C@@H]2[C@]1(C(C)C)O)C)C |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Monoterpenoids |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Molecular Formula | C20H32O3 |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all