EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221596 - Poaeamide B

ChEBI IDCHEBI:221596
ChEBI NamePoaeamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H108N10O17
Net Charge0
Average Mass1253.588
Monoisotopic Mass1252.78939
SMILESCCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)OC1C
InChIInChI=1S/C61H108N10O17/c1-15-18-19-20-21-22-39(74)29-47(75)62-41(25-32(4)5)53(79)63-40(23-24-48(76)77)52(78)71-51-38(14)88-61(87)50(37(13)17-3)70-58(84)46(31-73)68-55(81)43(27-34(8)9)64-54(80)42(26-33(6)7)65-57(83)45(30-72)67-56(82)44(28-35(10)11)66-59(85)49(36(12)16-2)69-60(51)86/h32-46,49-51,72-74H,15-31H2,1-14H3,(H,62,75)(H,63,79)(H,64,80)(H,65,83)(H,66,85)(H,67,82)(H,68,81)(H,69,86)(H,70,84)(H,71,78)(H,76,77)
InChIKeyHSTGPRBYUIRAIR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (27798598)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Poaeamide B (CHEBI:221596) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
5-[[3,21-di(butan-2-yl)-6,15-bis(hydroxymethyl)-25-methyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid