8b,17-Epoxy-12E-labdene-15,16-dial
PubChem CID: 131752056
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| Compound Synonyms | 8b,17-Epoxy-12E-labdene-15,16-dial, 8beta,17-Epoxyl-12E-labdene-15,16-dial |
|---|---|
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Description | Constituent of Zingiber officinale (ginger). Aframodial is found in herbs and spices and ginger. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[2-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)ethylidene]butanedial |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C20H30O3 |
| Inchi Key | ZAWCPGMKVKTLKI-PJQLUOCWSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 8b,17-Epoxy-12E-labdene-15,16-dial, 8beta,17-Epoxyl-12E-labdene-15,16-dial, Aframodial, Miogadial, ZT, 8,17-Epoxylabd-12-ene-15,16-dial, 8,17-Epoxylabd-12-ene-15,16-dial, (1R-(1alpha(e),2alpha,4abeta,8aalpha))-isomer, ZT-Dial |
| Compound Name | 8b,17-Epoxy-12E-labdene-15,16-dial |
| Kingdom | Organic compounds |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+ |
| Smiles | CC1(CCCC2(C1CCC3(C2C/C=C(\CC=O)/C=O)CO3)C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all