CHEBI:231044 - Milbemycin beta2

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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 Milbemycin beta2
ChEBI ID CHEBI:231044
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H50O7
Net Charge 0
Average Mass 558.756
Monoisotopic Mass 558.35565
InChI InChI=1S/C33H50O7/c1-7-29-23(4)13-14-32(40-29)18-27-17-26(39-32)12-11-22(3)15-21(2)9-8-10-25(20-34)33(36)19-30(37-6)24(5)16-28(33)31(35)38-27/h8-11,16,21,23,26-30,34,36H,7,12-15,17-20H2,1-6H3/b9-8+,22-11-,25-10-
InChIKey PGFGQERXTDRVHO-SVHMSXJUSA-N
SMILES O1C2(OC3CC(OC(=O)C4C(O)(CC(OC)C(=C4)C)C(CO)=CC=CC(CC(=CC3)C)C)C2)CCC(C1CC)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via milbemycin )
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ChEBI Ontology
Outgoing Milbemycin beta2 (CHEBI:231044) is a milbemycin (CHEBI:50345)
IUPAC Name
(10Z,12E,16Z)-6'-ethyl-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
Manual Xref Database
4947071 ChemSpider
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