EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:204640 - Jahnellamide A

ChEBI IDCHEBI:204640
ChEBI NameJahnellamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H54N10O12S
Net Charge0
Average Mass947.041
Monoisotopic Mass946.36434
SMILESCSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)c2ccccc2)CNC(=O)[C@@H](CCC(N)=O)NC(=O)/C(=C/c2cnc3ccccc23)NC(=O)[C@@H](C[C@H](O)C(=O)NCCO)NC(=O)C1=O
InChIInChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1
InChIKeyRIJAUTKWSDWZAH-MDUPEUTGSA-N
Species of MetaboliteComponentSourceComments
Jahnella (ncbitaxon:224461) - PubMed (24199909)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Jahnellamide A (CHEBI:204640) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[(2S)-2-hydroxy-3-(2-hydroxyethylamino)-3-oxopropyl]-10-(1H-indol-3-ylmethylidene)-17-(2-methylsulanylethyl)-2,6,9,12,15,16,19-heptaoxo-1,5,8,11,14,18-hexazabicyclo[18.3.0]tricosan-3-yl]benzamide
Manual XrefsDatabases
78437172ChemSpider