CHEBI:202600 - Neomaclafungin G

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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 G
ChEBI ID CHEBI:202600
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H78O10
Net Charge 0
Average Mass 779.109
Monoisotopic Mass 778.55950
InChI InChI=1S/C45H78O10/c1-9-11-17-36-40-21-20-34(10-2)16-14-12-13-15-18-37(47)32(6)38(48)26-35(52-8)27-39(49)33(7)44(51)30(4)19-22-43(50)53-42(36)28-45(54-40)24-23-29(3)41(55-45)25-31(5)46/h12-14,16,19,22,29-42,44,46-49,51H,9-11,15,17-18,20-21,23-28H2,1-8H3/t29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,44+,45-/m0/s1
InChIKey WMXKEUFJWWCTRV-RSILPORJSA-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)CCCC
Metabolite of Species Details
Actinoalloteichus (NCBI:txid65496) See: PubMed
ChEBI Ontology
Outgoing Neomaclafungin G (CHEBI:202600) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-29-butyl-22-ethyl-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