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CHEBI:205692 - Thalabetaospiramide H3

ChEBI IDCHEBI:205692
ChEBI NameThalabetaospiramide H3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H66N6O10
Net Charge0
Average Mass827.033
Monoisotopic Mass826.48404
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C
InChIInChI=1S/C43H66N6O10/c1-9-10-11-12-13-14-15-16-34(52)45-32(24-50)39(54)47-37(27(4)5)41(56)48-36(26(2)3)40(55)44-30-19-22-35(53)46-38(28(6)7)42(57)49(8)33(43(58)59-25-30)23-29-17-20-31(51)21-18-29/h14-15,17-22,26-28,30,32-33,36-38,50-51H,9-13,16,23-25H2,1-8H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)/b15-14-,22-19+/t30-,32+,33+,36+,37+,38+/m1/s1
InChIKeyCFDXIEHWCOWVFS-RUPISFMVSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies (ncbitaxon:1912094) - PubMed (27875306)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thalabetaospiramide H3 (CHEBI:205692) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597208ChemSpider