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CHEBI:210618 - Jahnellamide B

Default Structure
ChEBI IDCHEBI:210618
ChEBI NameJahnellamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H54N10O11S
Net Charge0
Average Mass931.042
Monoisotopic Mass930.36942
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](CCC(=O)NCCO)NC(=O)C1=O
InChIInChI=1S/C44H54N10O11S/c1-66-21-17-29-37(58)43(64)51-31(14-16-36(57)46-18-20-55)40(61)52-32(22-26-23-47-28-11-6-5-10-27(26)28)41(62)50-30(13-15-35(45)56)39(60)48-24-33(53-38(59)25-8-3-2-4-9-25)44(65)54-19-7-12-34(54)42(63)49-29/h2-6,8-11,22-23,29-31,33-34,47,55H,7,12-21,24H2,1H3,(H2,45,56)(H,46,57)(H,48,60)(H,49,63)(H,50,62)(H,51,64)(H,52,61)(H,53,59)/b32-22-/t29-,30+,31+,33-,34-/m0/s1
InChIKeyXRQGNCFQZRALAT-UTYSYDMGSA-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 B (CHEBI:210618) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
N-[(3S,7R,10Z,13R,17S,20S)-7-(3-amino-3-oxopropyl)-13-[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
78437964ChemSpider