CHEBI:221596 - Poaeamide B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Poaeamide B
ChEBI ID CHEBI:221596
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C61H108N10O17
Net Charge 0
Average Mass 1253.588
Monoisotopic Mass 1252.78939
InChI InChI=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)
InChIKey HSTGPRBYUIRAIR-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)C(NC(=O)CC(O)CCCCCCC)CC(C)C)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(NC(C(NC(C(NC(C(NC1C(CC)C)=O)CO)=O)CC(C)C)=O)CC(C)C)=O)CC(C)C)C(CC)C)C
Metabolite of Species Details
Pseudomonas (NCBI:txid286) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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