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CHEBI:208453 - Neaumycin B

ChEBI IDCHEBI:208453
ChEBI NameNeaumycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H82O12
Net Charge0
Average Mass875.194
Monoisotopic Mass874.58063
SMILESCCC[C@@H](C)[C@@H]1O[C@H]1[C@H](OC)[C@@H](C)[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C/[C@@H](C)[C@H](O)C[C@@H](OC)/C=C/[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](OC)C/C=C/C=C/C=C/[C@@H](C)[C@@H](O)C[C@@H](O2)[C@H]3C)O1
InChIInChI=1S/C50H82O12/c1-11-18-34(5)47-49(60-47)48(58-10)36(7)42-21-17-26-50(61-42)30-45-35(6)44(62-50)29-40(53)31(2)19-15-13-12-14-16-20-43(57-9)41(54)28-39(52)32(3)22-24-37(56-8)27-38(51)33(4)23-25-46(55)59-45/h12-16,19,22-25,31-45,47-49,51-54H,11,17-18,20-21,26-30H2,1-10H3/b13-12+,16-14+,19-15+,24-22+,25-23+/t31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,47+,48-,49-,50+/m1/s1
InChIKeyCEKMNIVGALMMNA-DDGQKWBOSA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies (ncbitaxon:1876) - PubMed (30085661)
ChEBI Ontology
Outgoing Relation(s)
Neaumycin B (CHEBI:208453) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,4E,6R,6'R,7R,9R,10E,12R,13S,15R,16R,18E,20E,22E,24R,25S,27R,29S,31R)-7,13,15,25-tetrahydroxy-9,16-dimethoxy-6'-[(1R,2S)-1-methoxy-1-[(2R,3S)-3-[(2R)-pentan-2-yl]oxiran-2-yl]propan-2-yl]-6,12,24,31-tetramethylspiro[2,28-dioxabicyclo[25.3.1]hentriaconta-4,10,18,20,22-pentaene-29,2'-oxane]-3-one
Manual XrefsDatabases
71044391ChemSpider