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CHEBI:208635 - Grabetaystatin F

ChEBI IDCHEBI:208635
ChEBI NameGrabetaystatin F
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SubmitterMetaboLights
DownloadsMolfile
FormulaC59H91N9O13
Net Charge0
Average Mass1134.427
Monoisotopic Mass1133.67363
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C59H91N9O13/c1-14-37(6)51(54(74)61-38(7)55(75)67(12)46(32-40-22-17-15-18-23-40)57(77)68-29-21-26-45(68)58(78)80-13)64-50(71)34-48(69)42(30-35(2)3)62-53(73)44(27-28-49(60)70)66(11)56(76)43(31-36(4)5)63-52(72)39(8)81-59(79)47(65(9)10)33-41-24-19-16-20-25-41/h15-20,22-25,35-39,42-48,51,69H,14,21,26-34H2,1-13H3,(H2,60,70)(H,61,74)(H,62,73)(H,63,72)(H,64,71)/t37-,38-,39-,42-,43-,44-,45-,46+,47-,48-,51-/m0/s1
InChIKeyFVCUETVFTFPUEO-CHLGYZHBSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Grabetaystatin F (CHEBI:208635) is a peptide (CHEBI:16670)
IUPAC Name 
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]oxypropanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
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