Supprescin A
Basic information
- CAS
143896-40-6- Standard SMILES
CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(=O)OC(=O)CNC(=O)[C@@H](N)CO)O[C@H](CO)[C@H](O)[C@@H]1O- InChIKey
UOOOFBAWVAQTJK-VSSKVTDTSA-N- Molecular formula
- C16H28N4O11
- Average molar mass
- 452.41 g/mol
- Monoisotopic mass
- 452.17545772
Overview
from Mycosphaerella pinodes
Names & identifiers
- Preferred name
- Supprescin A
- IUPAC
- [2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl] (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoate
- English name
- supprescin A
- Molecular formula
- C16H28N4O11
- Molecular weight
- 452.41
Names & synonyms
Supprescin AGalnac-O-ser-ser-gly143896-40-6DTXSID00162571[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl] (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoateN-Acetylgalactosamine-O-seryl-seryl-glycine(2-(((2S)-2-amino-3-hydroxypropanoyl)amino)acetyl) (2S)-3-((2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-aminopropanoateRefChem:186807DTXCID2085062Glycine, N-(N-(O-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl)-L-seryl)-L-seryl)-N-(N-(O-(2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl)-L-seryl)-L-seryl)glycine(2S)-3-[(2-Acetamido-2-deoxy-alpha-D-galactopyranosyl)oxy]-2-aminopropanoyl L-serylglycinate
Database identifiers
- CAS
143896-40-6- PubChem CID
- 134017
- DTXSID
DTXSID00162571
Properties
Computed structural properties
- XLogP
- -5.5
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 649
Physicochemical properties
- Boiling point
- 1022.615 · 1022.615±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.556 · 1.556±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.193 · 3.193±0.10(predicted)
Chemistry & industry
Applications
DescriptionSupprescin A is from Mycosphaerella pinodes.
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Compound notes
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