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CHEBI:210617 - Gramillin B

ChEBI IDCHEBI:210617
ChEBI NameGramillin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60N8O12S2
Net Charge0
Average Mass861.054
Monoisotopic Mass860.37721
SMILESCCCCCCCC[C@@H]1NC(=O)[C@H](CC(O)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCC(=O)OC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N2
InChIInChI=1S/C36H60N8O12S2/c1-4-5-6-7-8-9-12-21-31(50)43-25-17-57-58-18-26(44-35(25)54)36(55)56-28(47)13-10-11-20(37)30(49)40-22(14-19(2)3)32(51)42-24(16-45)34(53)41-23(33(52)39-21)15-27(46)29(38)48/h19-27,45-46H,4-18,37H2,1-3H3,(H2,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,50)(H,44,54)/t20-,21-,22-,23-,24-,25-,26-,27?/m0/s1
InChIKeyABYJOODEAJNHBQ-HRQFAISJSA-N
Species of MetaboliteComponentSourceComments
Fusarium graminearum (ncbitaxon:5518) - PubMed (30395461)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Gramillin B (CHEBI:210617) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(1R,4S,7S,10S,13S,16S,23R)-16-amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide
Manual XrefsDatabases
78440596ChemSpider