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CHEBI:205711 - Thalabetaospiramide J

ChEBI IDCHEBI:205711
ChEBI NameThalabetaospiramide J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H84N8O14
Net Charge0
Average Mass1057.297
Monoisotopic Mass1056.61070
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=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@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C53H84N8O14/c1-11-12-13-14-15-16-17-18-41(66)55-38(28-63)48(69)59-46(32(6)7)51(72)60-45(31(4)5)50(71)56-37(27-62)40(65)26-43(68)58-44(30(2)3)49(70)54-35-21-24-42(67)57-47(33(8)9)52(73)61(10)39(53(74)75-29-35)25-34-19-22-36(64)23-20-34/h16-17,19-24,30-33,35,37-40,44-47,62-65H,11-15,18,25-29H2,1-10H3,(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,72)/b17-16-,24-21+/t35-,37+,38+,39+,40+,44+,45+,46+,47+/m1/s1
InChIKeyFMFCRLUCLINEPP-DTJLQQODSA-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 J (CHEBI:205711) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(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]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597211ChemSpider