| CAS Number | 18430-06-3 |
| Catalog Number | AG00ADBK(AGN-PC-0QD6V0) |
| Chemical Name | (2S,3S,4S,5R,6S)-6-((3-(2-Acetamidoethyl)-1H-indol-5-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1 |
| InChI Key | DRKQFNYKSNWOTC-RNGZQALNSA-N |
| MDL Number | MFCD09839860 |
| Molecular Formula | C18H22N2O8 |
| Molecular Weight | 394.3759 |
| SMILES | CC(=O)NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc12 |
| Synonyms | 18430-06-3,
N-Acetylserotonin b-D-glucuronide,
N-Acetyl Serotonin |A-D-Glucuronide,
N-Acetyl Serotonin beta-D-Glucuronide,
n-acetylserotonin glucuronide,
N-Acetylserotonin beta-D-glucuronide,
MFCD09839860,
ZINC22047607,
AB53688,
N-acetylserotonin-beta-D-glucuropyranoside,
W-201655,
3-[2-(Acetylamino)ethyl]-1H-indol-5-yl-|A-D-glucopyranosiduronic Acid,
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| Complexity | 576 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 394.138g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 394.38g/mol |
| Monoisotopic Mass | 394.138g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 161A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number