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CHEBI:203896 - Neomaclafungin I

ChEBI IDCHEBI:203896
ChEBI NameNeomaclafungin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H80O10
Net Charge0
Average Mass793.136
Monoisotopic Mass792.57515
SMILESCCCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)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/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChIKeyQLIMWTMFHLCREQ-HLUAZDPASA-N
Species of MetaboliteComponentSourceComments
Actinoalloteichus (ncbitaxon:65496) - PubMed (23102410)
ChEBI Ontology
Outgoing Relation(s)
Neomaclafungin I (CHEBI:203896) 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]-11-methoxy-5',6,8,14-tetramethyl-29-pentylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one