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CHEBI:221147 - Bolagladin B

ChEBI IDCHEBI:221147
ChEBI NameBolagladin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H63N5O14
Net Charge0
Average Mass837.965
Monoisotopic Mass837.43715
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)/C=C/NC(=O)/C=C\CCCCCCC/C=C\CCCCC(CC(=O)O)(OC)C(=O)O)COC(=O)[C@H](CO)NC(=O)[C@H](CCO)NC1=O
InChIInChI=1S/C40H63N5O14/c1-4-27(2)34-37(54)43-28(20-23-46)35(52)44-29(25-47)38(55)59-26-30(36(53)45-34)42-32(49)19-22-41-31(48)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-40(58-3,39(56)57)24-33(50)51/h9,11,16,18-19,22,27-30,34,46-47H,4-8,10,12-15,17,20-21,23-26H2,1-3H3,(H,41,48)(H,42,49)(H,43,54)(H,44,52)(H,45,53)(H,50,51)(H,56,57)/b11-9-,18-16-,22-19+/t27-,28+,29+,30+,34-,40?/m1/s1
InChIKeyBPAWMVDVEWZKAP-GQZVVMBSSA-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 B (CHEBI:221147) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(5Z,14Z)-16-[[(E)-3-[[(3S,6S,9R,12S)-9-[(2R)-butan-2-yl]-6-(2-hydroxyethyl)-3-(hydroxymethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-oxoprop-1-enyl]amino]-16-oxohexadeca-5,14-dienyl]-2-methoxybutanedioic acid