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CHEBI:205873 - Aspergstrebetain

ChEBI IDCHEBI:205873
ChEBI NameAspergstrebetain
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31NO8
Net Charge0
Average Mass473.522
Monoisotopic Mass473.20497
SMILESCOC(=O)C1=C(C)[C@H]2C[C@]3(C)C(=O)[C@@]4(C)O[C@@H]5OC(=O)[C@](NC4=O)([C@@H]53)[C@]2(C)CC=C1C(C)(C)O
InChIInChI=1S/C25H31NO8/c1-11-13-10-22(4)15-17-33-20(30)25(15,26-19(29)24(6,34-17)18(22)28)23(13,5)9-8-12(21(2,3)31)14(11)16(27)32-7/h8,13,15,17,31H,9-10H2,1-7H3,(H,26,29)/t13-,15+,17+,22+,23-,24-,25-/m1/s1
InChIKeySNBDMLFNYYPOCN-KGFJRNEPSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (26784166)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aspergstrebetain (CHEBI:205873) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
methyl (1S,2R,8R,10S,11S,12R,14R)-5-(2-hydroxypropan-2-yl)-2,7,10,14-tetramethyl-15,17,19-trioxo-13,18-dioxa-16-azapentacyclo[10.4.2.110,14.01,11.02,8]nonadeca-4,6-diene-6-carboxylate
Manual XrefsDatabases
58196504ChemSpider