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Crambin protein, Crambe abyssinica

HCID 129010922
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Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
78783-34-3
Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey
PKTAYNJCGHSPDR-JNYFXXDFSA-N
Molecular formula
C202H315N55O64S6
Average molar mass
4,730 g/mol
Monoisotopic mass
4,727.140918

Overview

Crambin has been reported in Crambe hispanica, Trimeresurus gramineus, and Trimeresurus fucatus with data available.

Names & identifiers

Preferred name
Crambin protein, Crambe abyssinica
IUPAC
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(1R,4S,5aS,7S,10S,11aS,13S,17aS,19R,20aS,22S,23aS,25S,26aS,28S,34S,40S,43S,46R,51R,54R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90S,93R,96S,99S)-51-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-81,87-bis(2-amino-2-oxoethyl)-84-benzyl-22,25,26a,28,66-pentakis[(2S)-butan-2-yl]-75,96-bis(3-carbamimidamidopropyl)-20a-(2-carboxyethyl)-7,11a,13,43-tetrakis[(1R)-1-hydroxyethyl]-63,78-bis(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-4,23a,40,72-tetramethyl-99-(2-methylpropyl)-a,2,5,6a,8,9a,11,12a,14,17,18a,20,21a,23,24a,26,27a,29,35,38,41,44,52,55,61,64,67,70,73,76,79,82,85,88,91,94,97-heptatriacontaoxo-69,90-di(propan-2-yl)-30a,31a,34a,35a,48,49-hexathia-1a,3,6,7a,9,10a,12,13a,15,18,19a,21,22a,24,25a,27,28a,30,36,39,42,45,53,56,62,65,68,71,74,77,80,83,86,89,92,95,98-heptatriacontazaheptacyclo[91.35.4.419,54.030,34.056,60.0101,105.0113,117]hexatriacontahectane-46-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoic acid
English name
crambin
Molecular formula
C202H315N55O64S6
Molecular weight
4730.3826

Names & synonyms

CrambinCrambin protein, Crambe abyssinica78783-34-3RefChem:919157

Database identifiers

CAS
78783-34-3
PubChem CID
129010922

Properties

Computed structural properties

XLogP
-10.9
Topological polar surface area
2,010 Ų
Hydrogen bond donors
63
Hydrogen bond acceptors
73
Rotatable bonds
65
Heavy atoms
327
Formal charge
0
Complexity
11,800

Related reactions

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Compound notes

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