| CAS Number | 159358-51-7 |
| Catalog Number | AG00ADD6(AGN-PC-0Q7NHB) |
| Chemical Name | Lactose-3’-sulfate |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hydrogen sulfate |
| InChI | InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6-,7-,8-,9-,10+,11?,12+/m1/s1 |
| InChI Key | ZMPFTLRVVIHHOO-YAEJXKJKSA-N |
| MDL Number | MFCD02683349 |
| Molecular Formula | C12H22O14S |
| Molecular Weight | 422.3597 |
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O |
| Synonyms | 3-sulfogalactopyranosyl-1-4-glucopyranose,
lactose 3'-sulfate,
Lactose 3'-sulfate,
Lactose 3'-O-sulfate,
159358-51-7,
Lactose 3-sulfate,
Lactose-3'-sulfate,
DTXSID00857915,
4-O-(3-O-Sulfo-|A-D-galactopyranosyl)-D-glucose,
W-201440,
4-O-(3-O-Sulfo-beta-D-galactopyranosyl)-D-glucopyranose,
WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2/a4-b1,
Lactose 3/'-sulfate,
|
| Complexity | 579 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 9 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 422.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 422.354g/mol |
| Monoisotopic Mass | 422.073g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 241A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -5.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number