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CHEBI:197866 - Neomaclafungin A

ChEBI IDCHEBI:197866
ChEBI NameNeomaclafungin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H76O11
Net Charge0
Average Mass781.081
Monoisotopic Mass780.53876
SMILESCC[C@H]1C=CC=CCC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CCCO
InChIInChI=1S/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
InChIKeyCZYYOXFXSUDWRV-FZRHHGSDSA-N
Species of MetaboliteComponentSourceComments
Actinoalloteichus (ncbitaxon:65496) - PubMed (23102410)
ChEBI Ontology
Outgoing Relation(s)
Neomaclafungin A (CHEBI:197866) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one