Alpha1-purothionin protein, wheat
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Basic information
- CAS
58239-09-1- Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2- InChIKey
OGSCLMKEQJDPEL-QHSSBNOCSA-N- Molecular formula
- C198H332N68O56S8
- Average molar mass
- 4,818 g/mol
- Monoisotopic mass
- 4,814.2987309
Names & identifiers
- Preferred name
- Alpha1-purothionin protein, wheat
- IUPAC
- (2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(1R,2aR,4S,5aS,7R,10S,11aS,13S,16S,19S,25S,28S,31R,36R,39R,42S,45S,48S,51S,57S,60S,63R,66S,69S,72S,75R,78S,81S,84S,90S,93S,96S,99S)-10,96-bis(4-aminobutyl)-60,69-bis(2-amino-2-oxoethyl)-93-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-4,42,57,78,84-pentakis(3-carbamimidamidopropyl)-36-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-48-[(1R)-1-hydroxyethyl]-16,19,28,45-tetrakis(hydroxymethyl)-66-[(4-hydroxyphenyl)methyl]-5a,81,90-trimethyl-25,51,72,99-tetrakis(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-hexatriacontaoxo-11a-propan-2-yl-15a,16a,19a,20a,23a,24a,33,34-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-hexatriacontazatetracyclo[61.50.4.47,39.475,102]pentacosahectane-31-carbonyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoic acid
- English name
- PUROTHIONIN
- Molecular weight
- 0
Names & synonyms
Alpha1-purothionin protein, wheatAlpha1-purothionin protein, Triticum aestivum58239-09-1RefChem:915580PUROTHIONINalpha1-Purothionin9009-72-7Purothionin A I (reduced), 5-L-arginine-27-glycine-33-L-isoleucine-34-L-serine-42-glycinepurothionin from whole wheat flour
Database identifiers
- CAS
58239-09-1、9009-72-7- PubChem CID
- 124201445
Properties
Computed structural propertiesFilling in
- XLogP
- -18.3
- Topological polar surface area
- 2,240 Ų
- Hydrogen bond donors
- 74
- Hydrogen bond acceptors
- 75
- Rotatable bonds
- 88
- Heavy atoms
- 330
- Formal charge
- 0
- Complexity
- 11,500
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- EWG's Food Scores
- 1 · 1
- RTECS
- 1226000 · UP1226000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- rtecs
- UP1226000
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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