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CHEBI:216081 - Emericellipsin A

ChEBI IDCHEBI:216081
ChEBI NameEmericellipsin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H99N9O11
Net Charge0
Average Mass1050.438
Monoisotopic Mass1049.74640
SMILESCCCCCCCC[C@@H](C)C(=O)N1CC[C@@H](C)[C@H]1C(=O)N[C@@H](C[C@H](C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@](C)(CC)C(=O)NCCC(=O)NC(C)CNCCO)[C@@H](C)CC
InChIInChI=1S/C54H99N9O11/c1-14-18-19-20-21-22-23-37(8)50(72)63-28-25-36(7)45(63)49(71)59-42(31-34(5)30-41(66)32-40(65)16-3)47(69)58-39(10)46(68)61-53(11,12)51(73)60-44(35(6)15-2)48(70)62-54(13,17-4)52(74)56-26-24-43(67)57-38(9)33-55-27-29-64/h34-39,41-42,44-45,55,64,66H,14-33H2,1-13H3,(H,56,74)(H,57,67)(H,58,69)(H,59,71)(H,60,73)(H,61,68)(H,62,70)/t34-,35+,36-,37-,38?,39+,41?,42+,44+,45+,54+/m1/s1
InChIKeyGCJBTVNZHWUCFO-SUJAVFRLSA-N
Species of MetaboliteComponentSourceComments
Emericellopsis alkalina (ncbitaxon:1419734) - PubMed (30373232)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Emericellipsin A (CHEBI:216081) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,3R)-N-[(2S,4S)-6-hydroxy-1-[[(2S)-1-[[1-[[(2S,3S)-1-[[(2S)-1-[[3-[1-(2-hydroxyethylamino)propan-2-ylamino]-3-oxopropyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-3-methyl-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide