EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205637 - Thalabetaospiramide A11

ChEBI IDCHEBI:205637
ChEBI NameThalabetaospiramide A11
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H79N7O13
Net Charge0
Average Mass986.218
Monoisotopic Mass985.57359
SMILESCCCCCCCC/C=C\CC(=O)N[C@@H](CO)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
InChIInChI=1S/C50H79N7O13/c1-9-10-11-12-13-14-15-16-17-18-40(62)52-37(28-59)46(65)56-44(31(4)5)48(67)53-36(27-58)39(61)26-42(64)55-43(30(2)3)47(66)51-34-21-24-41(63)54-45(32(6)7)49(68)57(8)38(50(69)70-29-34)25-33-19-22-35(60)23-20-33/h16-17,19-24,30-32,34,36-39,43-45,58-61H,9-15,18,25-29H2,1-8H3,(H,51,66)(H,52,62)(H,53,67)(H,54,63)(H,55,64)(H,56,65)/b17-16-,24-21+/t34-,36+,37+,38+,39+,43+,44+,45+/m1/s1
InChIKeyYRZRDRDNAZHZOP-WPGGPTDNSA-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 A11 (CHEBI:205637) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(Z)-N-[(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-hydroxy-1-oxopropan-2-yl]dodec-3-enamide
Manual XrefsDatabases
60597196ChemSpider