AAL Toxin TA1
(2R,6S,12R,13S,15S)-16-amino-12,13,15-trihydroxy-4-[(1R,2R)-1-hydroxy-2-methylbutyl]-6-methylhexadecane-1,2,3-tricarboxylic acid
Also Known As: AAL Toxin TA1|1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-|(2R)-1-[(3R,4R,7S,13R,14S,16S)-17-AMINO-4,13,14,16-TETRAHYDROXY-3,7-DIMETHYLHEPTADECAN-5-YL]PROPANE-1,2,3-TRICARBOXYLIC ACID|(2R,6S,12R,13S,15S)-16-amino-12,13,15-trihydroxy-4-[(1R,2R)-1-hydroxy-2-methyl-butyl]-6-methyl-hexadecane-1,2,3-tricarboxylic acid|(2R,6S,12R,13S,15S)-16-amino-12,13,15-trihydroxy-4-[(1R,2R)-1-hydroxy-2-methylbutyl]-6-methylhexadecane-1,2,3-tricarboxylic acid|N/A
| Molecular Formula | C25H47NO10 |
|---|---|
| Molecular Weight | 521.32 g/mol |
| LogP | -1.1 |
| Topological Polar Surface Area | 219.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 21 |
| Exact Mass | 521.32 |
| Monoisotopic Mass | 521.32 |
| Heavy Atoms | 36 |
| Complexity | 661.0 |
Chemical Identifiers
| CAS Number | 79367-52-5 |
|---|---|
| SMILES | CC[C@@H](C)[C@H](C(C[C@@H](C)CCCCC[C@H]([C@H](C[C@@H](CN)O)O)O)C([C@@H](CC(=O)O)C(=O)O)C(=O)O)O |
| InChIKey | JUDLIJIPXOXXNS-IMJXSTNRSA-N |
Product Overview
AAL Toxin TA1 (CAS 79367-52-5), with molecular formula C25H47NO10 and molecular weight 521.32 g/mol. IUPAC: (2R,6S,12R,13S,15S)-16-amino-12,13,15-trihydroxy-4-[(1R,2R)-1-hydroxy-2-methylbutyl]-6-methylhexadecane-1,2,3-tricarboxylic acid.