Conotoxin SI
Basic information
- CAS
115797-06-3- Standard SMILES
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O- InChIKey
HZTKBXVGWKXCPU-UOSOHNMVSA-N- Molecular formula
- C55H88N16O16S4
- Average molar mass
- 1,357.7 g/mol
- Monoisotopic mass
- 1,356.54470548
Overview
from Conus striatus; blocks nicotinic acetylcholine receptors; amino acid sequence given in first source
Names & identifiers
- Preferred name
- Conotoxin SI
- IUPAC
- (2S)-1-[2-[[(2R)-2-[[(2S)-2-[[1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
- English name
- ALPHA-CONOTOXIN SI
- Molecular formula
- C55H88N16O16S4
- Molecular weight
- 1357.64
Names & synonyms
Conotoxin SIalpha-Conotoxin SI115797-06-3RefChem:127808HZTKBXVGWKXCPU-DTTUQCIZSA-NALPHA-CGTX SIa-Conotoxin SIα-Conotoxin SIALFA-CONOTOXIN SIα-Conotoxin SI (0.5 mg vial)ILE-CYS-CYS-ASN-PRO-ALA-CYS-GLY-PRO-LYS-TYR-SER-CYS-NH2H-ILE-CYS-CYS-ASN-PRO-ALA-CYS-GLY-PRO-LYS-TYR-SER-CYS-NH2
Show more names
ILE-CYS-CYS-ASN-PRO-ALA-CYS-GLY-PRO-LYS-TYR-SER-CYS- NH2 (DISULFIDE BRIDGES: CYS2-CYS7, CYS3-CYS13 )
Database identifiers
- CAS
115797-06-3- PubChem CID
- 163979
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 514 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 38
- Heavy atoms
- 91
- Formal charge
- 0
- Complexity
- 2,560
Physicochemical properties
- Boiling point
- 1765.3 · 1765.3±65.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- storage temp.
- -15 °C · -15°C
- pka
- 9.15 · 9.15±0.10(Predicted)
- RIDADR
- 3172 · 3172
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationL-Cysteinamide, L-isoleucyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinylglycyl-L-prolyl-L-lysyl-L-tyrosyl-L-seryl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- ridadr
- 3172
- hazard_class
- 6.1(b)
- packing_group
- III
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Compound notes
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