Cyanustine
PubChem CID: 28846
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| Compound Synonyms | Cyanustine, Cynaustine, 17958-39-3, (+)-Cyanustine, [(8R)-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, chloride, AKOS040735532, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aR-(7(2S*,3S*),7aR*))- |
|---|---|
| Topological Polar Surface Area | 71.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | IAZXZAXZQOMXBB-QWMUGUDESA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-cyanustine, Cyanustine, Cyanustine (8CI), Cyanustine hydrochloride, Supinin hydrochloride, [(7AR)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoic acid hydrochloride |
| Heavy Atom Count | 21.0 |
| Compound Name | Cyanustine |
| Kingdom | Organic compounds |
| Description | Cynaustine belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Cynaustine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cynaustine can be found in borage, which makes cynaustine a potential biomarker for the consumption of this food product. |
| Exact Mass | 319.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.155 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.82 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8R)-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, chloride |
| Total Atom Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16, /h6,10-11,13,17,19H,4-5,7-9H2,1-3H3, 1H/t11-,13+,15+, /m0./s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[NH+]2[C@@H]1CCC2)O)O.[Cl-] |
| Superclass | Alkaloids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkaloids and derivatives |
| Molecular Formula | C15H26ClNO4 |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all