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CHEBI:203744 - Thalabetaospiramide E

ChEBI IDCHEBI:203744
ChEBI NameThalabetaospiramide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H70N6O11
Net Charge0
Average Mass871.086
Monoisotopic Mass870.51026
SMILESCCCCCC/C=C\CC(=O)N[C@H](C(=O)N[C@@H](CO)[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)C(C)C
InChIInChI=1S/C45H70N6O11/c1-9-10-11-12-13-14-15-16-36(55)48-40(28(4)5)43(59)47-33(25-52)35(54)24-38(57)50-39(27(2)3)42(58)46-31-19-22-37(56)49-41(29(6)7)44(60)51(8)34(45(61)62-26-31)23-30-17-20-32(53)21-18-30/h14-15,17-22,27-29,31,33-35,39-41,52-54H,9-13,16,23-26H2,1-8H3,(H,46,58)(H,47,59)(H,48,55)(H,49,56)(H,50,57)/b15-14-,22-19?/t31-,33+,34+,35+,39+,40+,41+/m1/s1
InChIKeySVBUEONWPGTYBI-ZPQPQIPQSA-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 E (CHEBI:203744) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S,3S)-1,3-dihydroxy-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]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide