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CHEBI:205640 - Thalabetaospiramide B3

ChEBI IDCHEBI:205640
ChEBI NameThalabetaospiramide B3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H85N7O13
Net Charge0
Average Mass1076.343
Monoisotopic Mass1075.62054
SMILESCCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N(C)[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/C57H85N7O13/c1-10-11-12-13-14-15-19-22-47(69)59-42(29-38-20-17-16-18-21-38)45(67)31-48(70)62-52(36(4)5)55(74)60-43(33-65)46(68)32-49(71)61-51(35(2)3)54(73)58-40-25-28-50(72)64(9)53(37(6)7)56(75)63(8)44(57(76)77-34-40)30-39-23-26-41(66)27-24-39/h15-21,23-28,35-37,40,42-46,51-53,65-68H,10-14,22,29-34H2,1-9H3,(H,58,73)(H,59,69)(H,60,74)(H,61,71)(H,62,70)/b19-15-,28-25+/t40-,42+,43+,44+,45+,46+,51+,52+,53+/m1/s1
InChIKeyNSOKEJCBIMHUJD-DUVRQMNTSA-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 B3 (CHEBI:205640) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S,3S)-5-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4,7-dimethyl-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]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597197ChemSpider