CHEBI:214192 - Neomaclafungin D

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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 D
ChEBI ID CHEBI:214192
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H80O11
Net Charge 0
Average Mass 809.135
Monoisotopic Mass 808.57006
InChI InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChIKey KNAZAWGMTPIXBR-COFNEBACSA-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)CCC(O)C
Metabolite of Species Details
Actinoalloteichus (NCBI:txid65496) See: PubMed
ChEBI Ontology
Outgoing Neomaclafungin D (CHEBI:214192) 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-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one