3'-Acetyllycopsamine
PubChem CID: 586647
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| Compound Synonyms | 3'-Acetyllycopsamine, RKDOFSJTBIDAHX-UHFFFAOYSA-N, [1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2,3-dihydroxy-2-isopropylbutanoate # |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Acetyllycopsamine is soluble (in water) and a very weakly acidic compound (based on its pKa). Acetyllycopsamine can be found in borage, which makes acetyllycopsamine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Nih Violation | False |
| Xlogp | 0.1 |
| Superclass | Alkaloids and derivatives |
| Is Pains | False |
| Molecular Formula | C17H27NO6 |
| Inchi Key | RKDOFSJTBIDAHX-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3'-Acetyllycopsamine, Acetyllycopsamine, Lycopsamine 1-acetate, [1-(Acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2,3-dihydroxy-2-(propan-2-yl)butanoic acid |
| Compound Name | 3'-Acetyllycopsamine |
| Kingdom | Organic compounds |
| Exact Mass | 341.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 341.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3 |
| Smiles | CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkaloids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all