CHEBI:198290 - Grabetaystatin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Grabetaystatin B
ChEBI ID CHEBI:198290
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C59H97N9O16
Net Charge 0
Average Mass 1188.472
Monoisotopic Mass 1187.70533
InChI InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1
InChIKey ICOVQVRWYNMTQP-UXVOKYIZSA-N
SMILES O=C(OC)[C@H]1N(C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](N(C)C)C(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)N)CC(C)C)[C@H](O)C)CC)C)CC2=CC=CC=C2)CCC1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Grabetaystatin B (CHEBI:198290) is a depsipeptide (CHEBI:23643)
IUPAC Name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Manual Xref Database
24632737 ChemSpider
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