CHEBI:222869 - Neomaclafungin C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Neomaclafungin C
ChEBI ID CHEBI:222869
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H78O11
Net Charge 0
Average Mass 795.108
Monoisotopic Mass 794.55441
InChI InChI=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
InChIKey KECXAEJZVTUDAF-JASURUQASA-N
SMILES O=C1O[C@@H]2[C@@H]([C@@H](O[C@]3(C2)O[C@H]([C@@H](C)CC3)C[C@H](O)CC)CC[C@H](C=CC=CCC[C@H]([C@H]([C@H](C[C@H](C[C@H]([C@@H]([C@@H]([C@H](C=C1)C)O)C)O)OC)O)C)O)CC)CCCO
Metabolite of Species Details
Actinoalloteichus (NCBI:txid65496) See: PubMed
ChEBI Ontology
Outgoing 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