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CHEBI:211432 - Thalabetaospiramide C1

ChEBI IDCHEBI:211432
ChEBI NameThalabetaospiramide C1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H63N5O9
Net Charge0
Average Mass806.014
Monoisotopic Mass805.46258
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=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/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/t32-,35+,36+,39+,40+/m1/s1
InChIKeyPSHAGCOWUBTMAT-JZLPEXKTSA-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 C1 (CHEBI:211432) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(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]-1-oxopropan-2-yl]decanamide