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CHEBI:225215 - Emerimicin IV

ChEBI IDCHEBI:225215
ChEBI NameEmerimicin IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC77H120N16O19
Net Charge0
Average Mass1573.900
Monoisotopic Mass1572.89157
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)NC(C)(C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C77H120N16O19/c1-20-77(19,70(112)93-40-49(97)37-54(93)62(104)87-71(7,8)64(106)81-47(41-94)34-45-27-23-21-24-28-45)88-58(100)50(31-32-55(78)98)83-61(103)53-36-48(96)39-92(53)69(111)76(17,18)91-67(109)74(13,14)85-59(101)51(33-42(2)3)82-56(99)38-79-63(105)57(43(4)5)84-65(107)72(9,10)89-68(110)75(15,16)90-66(108)73(11,12)86-60(102)52(80-44(6)95)35-46-29-25-22-26-30-46/h21-30,42-43,47-54,57,94,96-97H,20,31-41H2,1-19H3,(H2,78,98)(H,79,105)(H,80,95)(H,81,106)(H,82,99)(H,83,103)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,100)(H,89,110)(H,90,108)(H,91,109)/t47-,48-,49+,50-,51-,52-,53+,54+,57-,77-/m1/s1
InChIKeyLSJHBSMFQYTUER-AWPSBPSCSA-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 IV (CHEBI:225215) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S,4R)-1-[2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[2-[[2-[[(2R)-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-[(2R)-1-[(2S,4S)-4-hydroxy-2-[[1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
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