Sambuculin A
PubChem CID: 14486636
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| Compound Synonyms | sambuculin a, (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) hexadecanoate, (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexadecanoate, HBA21480 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Description | Sambuculin a is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Sambuculin a is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Sambuculin a can be found in black elderberry, which makes sambuculin a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexadecanoate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 17.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C46H80O2 |
| Inchi Key | BWXDHBQGBNPJMN-UHFFFAOYSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | Lup-20(29)-en-3-ol, hexadecanoate, (3beta)-, Lupenyl palmitate, Lupeol palmitate, Sambuculin A |
| Compound Name | Sambuculin A |
| Kingdom | Organic compounds |
| Exact Mass | 664.616 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 664.616 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 665.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all