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CHEBI:213859 - Neomaclafungin B

ChEBI IDCHEBI:213859
ChEBI NameNeomaclafungin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H78O11
Net Charge0
Average Mass795.108
Monoisotopic Mass794.55441
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]2CCC(C)O
InChIInChI=1S/C45H78O11/c1-9-34-14-12-10-11-13-15-37(48)32(6)38(49)25-35(53-8)26-39(50)33(7)44(52)29(3)16-21-43(51)54-42-27-45(23-22-28(2)41(56-45)24-31(5)47)55-40(20-18-34)36(42)19-17-30(4)46/h10-12,14,16,21,28-42,44,46-50,52H,9,13,15,17-20,22-27H2,1-8H3/t28-,29-,30?,31+,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
InChIKeyKJXIWPQNNLDIEU-QISQFRMJSA-N
Species of MetaboliteComponentSourceComments
Actinoalloteichus (ncbitaxon:65496) - PubMed (23102410)
ChEBI Ontology
Outgoing Relation(s)
Neomaclafungin B (CHEBI:213859) 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-29-(3-hydroxybutyl)-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one