CHEBI:216081 - Emericellipsin A

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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 Emericellipsin A
ChEBI ID CHEBI:216081
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H99N9O11
Net Charge 0
Average Mass 1050.438
Monoisotopic Mass 1049.74641
InChI InChI=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
InChIKey GCJBTVNZHWUCFO-SUJAVFRLSA-N
SMILES O=C(NCCC(=O)NC(CNCCO)C)[C@@](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](CCCCCCCC)C)CC[C@H]1C)C[C@@H](CC(O)CC(=O)CC)C)C)(C)C)[C@H](CC)C)(CC)C
Metabolite of Species Details
Emericellopsis alkalina (NCBI:txid1419734) See: PubMed
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 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