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CHEBI:205646 - Thalabetaospiramide B5

ChEBI IDCHEBI:205646
ChEBI NameThalabetaospiramide B5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H81N7O14
Net Charge0
Average Mass1016.244
Monoisotopic Mass1015.58415
SMILESCCCCCC/C=C\CC(=O)N[C@@H](CO)[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/C51H81N7O14/c1-10-11-12-13-14-15-16-17-41(64)53-36(27-59)39(62)25-42(65)56-46(31(4)5)49(69)54-37(28-60)40(63)26-43(66)55-45(30(2)3)48(68)52-34-20-23-44(67)58(9)47(32(6)7)50(70)57(8)38(51(71)72-29-34)24-33-18-21-35(61)22-19-33/h15-16,18-23,30-32,34,36-40,45-47,59-63H,10-14,17,24-29H2,1-9H3,(H,52,68)(H,53,64)(H,54,69)(H,55,66)(H,56,65)/b16-15-,23-20+/t34-,36+,37+,38+,39+,40+,45+,46+,47+/m1/s1
InChIKeyTUHBUGDBYHNTIO-CUOCXQNUSA-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 B5 (CHEBI:205646) 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]-1,3-dihydroxy-5-oxopentan-2-yl]dec-3-enamide
Manual XrefsDatabases
60597199ChemSpider