| CAS Number | 921226-01-9 |
| Catalog Number | AG00GXGA(AGN-PC-0WOZP1) |
| Chemical Name | Calcium (-)-Hydroxycitrate |
| IUPAC Name | tricalcium;(1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylate |
| InChI | InChI=1S/2C6H8O8.3Ca/c2*7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;/h2*3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;;3*+2/p-6/t2*3-,6+;;;/m11.../s1 |
| InChI Key | RVEPHTVUPANNSH-IFDHGPESSA-H |
| MDL Number | MFCD18384949 |
| Molecular Formula | C12H10Ca3O16 |
| Molecular Weight | 530.4322 |
| SMILES | [O-]C([C@@H](O)[C@@](C([O-])=O)(O)CC([O-])=O)=O.[O-]C([C@@H](O)[C@@](C([O-])=O)(O)CC([O-])=O)=O.[Ca+2].[Ca+2].[Ca+2] |
| Synonyms | 921226-01-9,
DTXSID20746872,
Calcium 3-C-carboxylato-2-deoxy-D-erythro-pentarate (3/2),
CID12001644,
Tricalcium (1S,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylate,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 529.885g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 530.43g/mol |
| Monoisotopic Mass | 529.885g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 322A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number