CHEBI:202027 - Neomaclafungin E

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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 E
ChEBI ID CHEBI:202027
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C43H74O10
Net Charge 0
Average Mass 751.055
Monoisotopic Mass 750.52820
InChI InChI=1S/C43H74O10/c1-9-32-15-13-11-12-14-16-35(45)30(6)36(46)24-33(50-8)25-37(47)31(7)42(49)28(4)17-20-41(48)51-40-26-43(52-38(19-18-32)34(40)10-2)22-21-27(3)39(53-43)23-29(5)44/h11-13,15,17,20,27-40,42,44-47,49H,9-10,14,16,18-19,21-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,42+,43-/m0/s1
InChIKey UQDHWQPVMWPPJY-WWOQFYQASA-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)C)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)CC
Metabolite of Species Details
Actinoalloteichus (NCBI:txid65496) See: PubMed
ChEBI Ontology
Outgoing Neomaclafungin E (CHEBI:202027) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22,29-diethyl-7,9,13,15-tetrahydroxy-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