S-(4-Hydroxybenzyl)glutathione
PubChem CID: 10364396
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| Compound Synonyms | S-(4-Hydroxybenzyl)glutathione, 129636-38-0, (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid, L-Gamma-Glutamyl-S-[(4-hydroxyphenyl)methyl]-L-cysteinylglycine, Glycine, N-[N-L-g-glutamyl-S-[(4-hydroxyphenyl)methyl]-L-cysteinyl]-, S-(4-hydroxybenzyl) glutathione, L-, A-Glutamyl-S-[(4-hydroxyphenyl)methyl]-L-cysteinylglycine, HY-N8115, AKOS040763792, DA-54888, MS-27149, CS-0140161, E88623, (2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid |
|---|---|
| Topological Polar Surface Area | 204.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C17H23N3O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZQWDMACVJFPRW-STQMWFEESA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.163 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.852 |
| Compound Name | S-(4-Hydroxybenzyl)glutathione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 413.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5477738285714298 |
| Inchi | InChI=1S/C17H23N3O7S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-28-8-10-1-3-11(21)4-2-10/h1-4,12-13,21H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1 |
| Smiles | C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients