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CHEBI:226304 - Neomaclafungin H

ChEBI IDCHEBI:226304
ChEBI NameNeomaclafungin H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H78O10
Net Charge0
Average Mass779.109
Monoisotopic Mass778.55950
SMILESCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@H](O)CC)O3)O[C@H]1CC[C@@H](CC)C=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)O2
InChIInChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3/t29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
InChIKeyXPDGDKXGWFERJN-JASURUQASA-N
Species of MetaboliteComponentSourceComments
Actinoalloteichus (ncbitaxon:65496) - PubMed (23102410)
ChEBI Ontology
Outgoing Relation(s)
Neomaclafungin H (CHEBI:226304) 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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one