CHEBI:198333 - VM-44865

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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 VM-44865
ChEBI ID CHEBI:198333
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H56O10
Net Charge 0
Average Mass 696.878
Monoisotopic Mass 696.38735
InChI InChI=1S/C40H56O10/c1-9-25(5)34-27(7)17-33(41)39(50-34)20-31-19-30(49-39)15-14-24(4)16-23(3)12-11-13-29-22-46-36-35(45-8)28(21-47-37(42)26(6)10-2)18-32(38(43)48-31)40(29,36)44/h9-14,18,23,27,30-36,41,44H,15-17,19-22H2,1-8H3/t23-,27-,30+,31-,32-,33+,34+,35+,36+,39-,40+/m0/s1
InChIKey NSZTYARPRNHEHV-PRIVIORNSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](C(=CC)C)[C@@H](C)C[C@H]3O)O[C@@H](C2)CC=C(C[C@H](C=CC=C4[C@]5([C@H]1C=C([C@@H](OC)[C@H]5OC4)COC(=O)C(=CC)C)O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via milbemycin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing VM-44865 (CHEBI:198333) is a milbemycin (CHEBI:50345)
IUPAC Name
[(1R,3'R,4S,5'S,6S,6'S,8R,13R,20R,21R,24S)-6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 2-methylbut-2-enoate