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CHEBI:205634 - Thalabetaospiramide A9

ChEBI IDCHEBI:205634
ChEBI NameThalabetaospiramide A9
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H75N7O12
Net Charge0
Average Mass942.165
Monoisotopic Mass941.54737
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=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](Cc2ccccc2)C(=O)OC1)C(C)C)C(C)C
InChIInChI=1S/C48H75N7O12/c1-9-10-11-12-13-14-18-21-38(59)50-35(27-57)44(62)54-42(30(4)5)46(64)51-34(26-56)37(58)25-40(61)53-41(29(2)3)45(63)49-33-22-23-39(60)52-43(31(6)7)47(65)55(8)36(48(66)67-28-33)24-32-19-16-15-17-20-32/h14-20,22-23,29-31,33-37,41-43,56-58H,9-13,21,24-28H2,1-8H3,(H,49,63)(H,50,59)(H,51,64)(H,52,60)(H,53,61)(H,54,62)/b18-14-,23-22+/t33-,34+,35+,36+,37+,41+,42+,43+/m1/s1
InChIKeyHPQBHRSYFAFXLA-QJLIPYFFSA-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 A9 (CHEBI:205634) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-benzyl-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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597194ChemSpider