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CHEBI:205706 - Thalabetaospiramide I1

ChEBI IDCHEBI:205706
ChEBI NameThalabetaospiramide I1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H82N8O15
Net Charge0
Average Mass1047.258
Monoisotopic Mass1046.58996
SMILESCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)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)C(C)C
InChIInChI=1S/C51H82N8O15/c1-9-10-11-12-13-14-15-16-40(65)53-36(26-61)46(68)58-44(30(4)5)49(71)55-35(25-60)39(64)24-42(67)54-37(27-62)47(69)57-43(29(2)3)48(70)52-33-19-22-41(66)56-45(31(6)7)50(72)59(8)38(51(73)74-28-33)23-32-17-20-34(63)21-18-32/h17-22,29-31,33,35-39,43-45,60-64H,9-16,23-28H2,1-8H3,(H,52,70)(H,53,65)(H,54,67)(H,55,71)(H,56,66)(H,57,69)(H,58,68)/b22-19+/t33-,35+,36+,37+,38+,39+,43+,44+,45+/m1/s1
InChIKeyVQJOVUSTXZYQBX-HBOMXDGKSA-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 I1 (CHEBI:205706) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(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]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide
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