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CHEBI:221142 - Bolagladin A

ChEBI IDCHEBI:221142
ChEBI NameBolagladin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H61N5O14
Net Charge0
Average Mass823.938
Monoisotopic Mass823.42150
SMILESCOC(CCCC/C=C\CCCCCCC/C=C\C(=O)N/C=C/C(=O)N[C@H]1COC(=O)[C@H](CO)NC(=O)[C@H](CCO)NC(=O)[C@@H](C(C)C)NC1=O)(CC(=O)O)C(=O)O
InChIInChI=1S/C39H61N5O14/c1-26(2)33-36(53)42-27(19-22-45)34(51)43-28(24-46)37(54)58-25-29(35(52)44-33)41-31(48)18-21-40-30(47)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-39(57-3,38(55)56)23-32(49)50/h8,10,15,17-18,21,26-29,33,45-46H,4-7,9,11-14,16,19-20,22-25H2,1-3H3,(H,40,47)(H,41,48)(H,42,53)(H,43,51)(H,44,52)(H,49,50)(H,55,56)/b10-8-,17-15-,21-18+/t27-,28-,29-,33+,39?/m0/s1
InChIKeyFOYVMAZXONLAFF-JSRAJUNHSA-N
Species of MetaboliteComponentSourceComments
Burkholderia (ncbitaxon:32008) - DOI (10.1002/ange.202009110)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bolagladin A (CHEBI:221142) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(5Z,14Z)-16-[[(E)-3-[[(3S,6S,9R,12S)-6-(2-hydroxyethyl)-3-(hydroxymethyl)-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-oxoprop-1-enyl]amino]-16-oxohexadeca-5,14-dienyl]-2-methoxybutanedioic acid