EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:210532 - Acyl-surugamide A

ChEBI IDCHEBI:210532
ChEBI NameAcyl-surugamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H87N9O9
Net Charge0
Average Mass982.322
Monoisotopic Mass981.66268
SMILESCCCC(=O)NCCCC[C@@H]1NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)[C@@H](C)NC(=O)C(C(C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C52H87N9O9/c1-13-23-40(62)53-27-22-21-26-37-46(64)59-42(32(9)15-3)51(69)57-39(29-36-24-19-18-20-25-36)47(65)56-38(28-30(6)7)48(66)60-41(31(8)14-2)49(67)54-35(12)45(63)58-44(34(11)17-5)52(70)61-43(33(10)16-4)50(68)55-37/h18-20,24-25,30-35,37-39,41-44H,13-17,21-23,26-29H2,1-12H3,(H,53,62)(H,54,67)(H,55,68)(H,56,65)(H,57,69)(H,58,63)(H,59,64)(H,60,66)(H,61,70)/t31?,32-,33?,34?,35+,37-,38+,39+,41?,42-,43?,44?/m0/s1
InChIKeyWURSEHDWECCEJW-DOVWZIJMSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies JAMM992 (ncbitaxon:2302910) - PubMed (28590725)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Acyl-surugamide A (CHEBI:210532) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
N-[4-[(2S,5S,8R,11R,17R)-8-benzyl-14,20,23-tri(butan-2-yl)-5-[(2S)-butan-2-yl]-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]butanamide
Manual XrefsDatabases
78445567ChemSpider