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CHEBI:216879 - Thalabetaospiramide D1

ChEBI IDCHEBI:216879
ChEBI NameThalabetaospiramide D1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H65N5O10
Net Charge0
Average Mass848.051
Monoisotopic Mass847.47314
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)[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/C46H65N5O10/c1-7-8-9-10-11-12-13-14-39(55)48-36(25-31-15-20-34(52)21-16-31)38(54)27-41(57)50-42(29(2)3)44(58)47-33-19-24-40(56)49-43(30(4)5)45(59)51(6)37(46(60)61-28-33)26-32-17-22-35(53)23-18-32/h12-13,15-24,29-30,33,36-38,42-43,52-54H,7-11,14,25-28H2,1-6H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)/b13-12-,24-19?/t33-,36+,37+,38+,42+,43+/m1/s1
InChIKeyUBZNAKXZNUCQQB-WYGNJSIFSA-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 D1 (CHEBI:216879) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-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-oxopentan-2-yl]dec-3-enamide