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CHEBI:222869 - Neomaclafungin C

ChEBI IDCHEBI:222869
ChEBI NameNeomaclafungin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H78O11
Net Charge0
Average Mass795.108
Monoisotopic Mass794.55441
SMILESCC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H](OC)C[C@H](O)[C@H](C)[C@H](O)CCC=CC=C[C@H](CC)CC[C@H](O2)[C@H]1CCCO
InChIInChI=1S/C45H78O11/c1-8-33-15-12-10-11-13-17-37(48)31(5)38(49)26-35(53-7)27-39(50)32(6)44(52)30(4)18-21-43(51)54-42-28-45(55-40(20-19-33)36(42)16-14-24-46)23-22-29(3)41(56-45)25-34(47)9-2/h10-12,15,18,21,29-42,44,46-50,52H,8-9,13-14,16-17,19-20,22-28H2,1-7H3/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
InChIKeyKECXAEJZVTUDAF-JASURUQASA-N
Species of MetaboliteComponentSourceComments
Actinoalloteichus (ncbitaxon:65496) - PubMed (23102410)
ChEBI Ontology
Outgoing Relation(s)
Neomaclafungin C (CHEBI:222869) 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-hydroxybutyl]-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