(+)-Hardwickiic Acid
PubChem CID: 15559627
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| Compound Synonyms | Hardwickiic acid, (+)-Hardwickiic Acid, 1782-65-6, (4aR)-5beta-[2-(3-Furyl)ethyl]-3,4,4abeta,5,6,7,8,8a-octahydro-5,6alpha,8aalpha-trimethyl-1-naphthalenecarboxylic acid, 5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, Hardwickiic acid, (+)-, SCHEMBL21914915, HHWOKJDCJVESIF-UHFFFAOYSA-N, 1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, [4aS-(4a.alpha.,5.alpha.,6.beta.,8a.beta.)]-, BAA78265, NS00067871, (4aS,5R,6S,8aS)-5-(2-(Furan-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid, 1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS,5R,6S,8aS)-, 17,19-Dinor-5.beta.,8.beta.H,9.beta.H,10.alpha.-labda-3,13(16),14-trien-18-oic acid, 15,16-epoxy-5,9-dimethyl-, (+)- |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | (+)-hardwickiic acid is a member of the class of compounds known as colensane and clerodane diterpenoids. Colensane and clerodane diterpenoids are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations (+)-hardwickiic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (+)-hardwickiic acid can be found in blackcurrant, which makes (+)-hardwickiic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C20H28O3 |
| Inchi Key | HHWOKJDCJVESIF-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5-[2-(Furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate, (+)-Hardwickiate, Hardwickic acid, (-)-isomer, Hardwickic acid |
| Compound Name | (+)-Hardwickiic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) |
| Smiles | CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Colensane and clerodane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all