3-Dehydronobilin
PubChem CID: 131752038
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| Compound Synonyms | 3-Dehydronobilin, CHEBI:174642, [(6E,10E)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]uran-4-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from Anthemis nobilis (Roman chamomile). 3-Dehydronobilin is found in roman camomile and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E,10E)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C20H24O5 |
| Inchi Key | FKDIIXZIKCNXAT-QLDBJWRKSA-N |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3-Dehydronobilin, 6,10-Dimethyl-3-methylidene-2,9-dioxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid |
| Compound Name | 3-Dehydronobilin |
| Kingdom | Organic compounds |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ |
| Smiles | C/C=C(/C)\C(=O)OC1C/C(=C/CC(=O)/C(=C/C2C1C(=C)C(=O)O2)/C)/C |
| Defined Bond Stereocenter Count | 3.0 |
| Taxonomy Direct Parent | Germacranolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all