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CHEBI:205651 - Thalabetaospiramide C2

ChEBI IDCHEBI:205651
ChEBI NameThalabetaospiramide C2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H57N5O9
Net Charge0
Average Mass727.900
Monoisotopic Mass727.41563
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)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
InChIInChI=1S/C38H57N5O9/c1-7-8-9-10-11-12-13-14-31(46)40-29(22-44)35(48)42-33(24(2)3)36(49)39-27-17-20-32(47)41-34(25(4)5)37(50)43(6)30(38(51)52-23-27)21-26-15-18-28(45)19-16-26/h12-13,15-20,24-25,27,29-30,33-34,44-45H,7-11,14,21-23H2,1-6H3,(H,39,49)(H,40,46)(H,41,47)(H,42,48)/b13-12-,20-17+/t27-,29+,30+,33+,34+/m1/s1
InChIKeyIXSPXFSMOISVLI-AHXZFKEASA-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 C2 (CHEBI:205651) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-3-hydroxy-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]-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597200ChemSpider