CHEBI:199617 - VM48641

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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 VM48641
ChEBI ID CHEBI:199617
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H52O9
Net Charge 0
Average Mass 628.803
Monoisotopic Mass 628.36113
InChI InChI=1S/C36H52O9/c1-9-22(4)30-24(6)17-29(37)35(45-30)19-26-18-25(44-35)14-13-21(3)15-20(2)11-10-12-27-34(41-8)43-32-31(40-7)23(5)16-28(33(38)42-26)36(27,32)39/h9-13,16,20,24-26,28-32,34,37,39H,14-15,17-19H2,1-8H3/b11-10+,21-13+,22-9+,27-12-/t20-,24-,25+,26-,28-,29+,30+,31+,32?,34?,35-,36+/m0/s1
InChIKey WBHMTTLDIAMPAD-QBVZTITDSA-N
SMILES O=C1O[C@@H]2C[C@@]3(O[C@H](/C(=C/C)/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)C5OC4OC)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 )
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ChEBI Ontology
Outgoing VM48641 (CHEBI:199617) is a milbemycin (CHEBI:50345)
IUPAC Name
(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16Z,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-18,21-dimethoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Manual Xref Database
78436520 ChemSpider
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