alpha-Amyrin palmitate
PubChem CID: 131752026
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| Compound Synonyms | alpha-Amyrin palmitate, alpha-Amyryl hexadecanoate, Urs-12-en-3beta-ol palmitate, a-Amyrin palmitate, 3-Hexadecanoate(3beta)-Urs-12-en-3-ol |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Description | Isolated from Santalum album (sandalwood). Flavouring ingredient. alpha-Amyrin palmitate is found in black elderberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 16.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C46H80O2 |
| Inchi Key | BHPGRVQWTLDDQX-YJUDZGFYSA-N |
| Rotatable Bond Count | 16.0 |
| State | Solid |
| Synonyms | 3-Hexadecanoate(3beta)-urs-12-en-3-ol, a-Amyrin palmitate, Alpha-amyrin palmitate, Alpha-amyryl hexadecanoate, Urs-12-en-3-ol, 3-hexadecanoate, (3beta)-, Urs-12-en-3beta-ol palmitate, a-Amyrin palmitic acid, alpha-Amyrin palmitic acid, Α-amyrin palmitate, Α-amyrin palmitic acid, alpha-Amyryl hexadecanoate, (3S,6AR,6BS,8ar,11R,12S,12ar,14BR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoic acid, alpha-Amyrin palmitate |
| Compound Name | alpha-Amyrin palmitate |
| 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(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)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