EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:209254 - Thalabetaospiramide D

ChEBI IDCHEBI:209254
ChEBI NameThalabetaospiramide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H65N5O9
Net Charge0
Average Mass832.052
Monoisotopic Mass831.47823
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1C=CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C
InChIInChI=1S/C46H65N5O9/c1-7-8-9-10-11-12-16-19-39(54)48-36(26-32-17-14-13-15-18-32)38(53)28-41(56)50-42(30(2)3)44(57)47-34-22-25-40(55)49-43(31(4)5)45(58)51(6)37(46(59)60-29-34)27-33-20-23-35(52)24-21-33/h12-18,20-25,30-31,34,36-38,42-43,52-53H,7-11,19,26-29H2,1-6H3,(H,47,57)(H,48,54)(H,49,55)(H,50,56)/b16-12-,25-22?/t34-,36+,37+,38+,42+,43+/m1/s1
InChIKeyVGTTZFFUYDDVHW-NERWREARSA-N
Species of MetaboliteComponentSourceComments
Thalassospiraspecies CNJ-328 (ncbitaxon:1283305) - PubMed (23270364)
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 D (CHEBI:209254) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(3S,6S,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]-5-oxo-1-phenylpentan-2-yl]dec-3-enamide