Crispanone
PubChem CID: 131751697
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| Compound Synonyms | Crispanone, Vaginatin, Siol angelate, [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate, 11053-21-7, ((1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) (Z)-2-methylbut-2-enoate, CHEMBL4126577, CHEBI:191614, DTXSID801318565, (1R,3AR,4R,8as)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoic acid, 2-Methyl-2-butenoic acid[1,2,3,3a,4,7,8,8a-octahydro-8a-hydroxy-3a,6-dimethyl-1-isopropyl-3-oxoazulen-4-yl]ester |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Petroselinum crispum (parsley). Crispanone is found in herbs and spices and parsley. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P04150 |
| Iupac Name | [(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C20H30O4 |
| Inchi Key | IVSKJBHOJBAMEK-PLZRYLHISA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Crispanone, Siol angelate, Vaginatin, (1R,3AR,4R,8as)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoic acid |
| Compound Name | Crispanone |
| Kingdom | Organic compounds |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C=C(CC[C@]2([C@@]1(C(=O)C[C@@H]2C(C)C)C)O)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all