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CHEBI:225220 - Emerimicin III

ChEBI IDCHEBI:225220
ChEBI NameEmerimicin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H118N16O19
Net Charge0
Average Mass1559.873
Monoisotopic Mass1558.87592
SMILESCC[C@](C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)/t43-,47-,48+,49-,50+,51-,52-,53+,54-,57+,76-/m0/s1
InChIKeyXGVDUVYDSSWAQF-JPVWLDROSA-N
Species of MetaboliteComponentSourceComments
Emericellopsis (ncbitaxon:45244) - PubMed (4851844)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Emerimicin III (CHEBI:225220) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S,4R)-1-[2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
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