Cymbopogone
PubChem CID: 131752135
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| Compound Synonyms | Cymbopogone, CHEBI:175464, 3a,5a,7a,8,11b,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from Cymbopogon citratus (West Indian lemongrass). Cymbopogone is found in lemon grass and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,5a,7a,8,11b,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 9.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C30H50O |
| Inchi Key | XMXDAZKCHXDKLX-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Cymbopogone |
| Substituent Name | Steroid, Sesquiterpenoid, Cyclohexanone, Cyclic ketone, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homopolycyclic compound |
| Compound Name | Cymbopogone |
| Kingdom | Organic compounds |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19-21,23-25H,9-18H2,1-8H3 |
| Smiles | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4C(CC5)C(C)C)C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Colensane and clerodane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Source_db:fooddb_chem_all