CHEBI:221602 - Bananamide 3

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Bananamide 3
ChEBI ID CHEBI:221602
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H93N9O14
Net Charge 0
Average Mass 1080.376
Monoisotopic Mass 1079.68420
InChI InChI=1S/C53H93N9O14/c1-13-14-15-16-17-18-34(63)26-43(65)55-36(21-28(2)3)47(69)59-40(27-44(66)67)51(73)62-45-33(12)76-53(75)41(25-32(10)11)61-50(72)38(23-30(6)7)57-46(68)35(19-20-42(54)64)56-48(70)37(22-29(4)5)58-49(71)39(24-31(8)9)60-52(45)74/h28-41,45,63H,13-27H2,1-12H3,(H2,54,64)(H,55,65)(H,56,70)(H,57,68)(H,58,71)(H,59,69)(H,60,74)(H,61,72)(H,62,73)(H,66,67)
InChIKey MITVMDRXQKMCQE-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)C(NC(=O)CC(O)CCCCCCC)CC(C)C)CC(=O)O)C(=O)NC(C(=O)NC(CC(C)C)C(NC(C(NC(C(NC1CC(C)C)=O)CC(C)C)=O)CCC(=O)N)=O)CC(C)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 Bananamide 3 (CHEBI:221602) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
4-[[9-(3-amino-3-oxopropyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid