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CHEBI:217845 - Shengjimycin B1

ChEBI IDCHEBI:217845
ChEBI NameShengjimycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H84N2O16
Net Charge0
Average Mass969.220
Monoisotopic Mass968.58208
SMILESCO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(OC2CCC(N(C)C)C(C)O2)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChIInChI=1S/C50H84N2O16/c1-28(2)24-39(55)66-48-33(7)62-42(27-50(48,9)58)67-45-32(6)63-49(44(57)43(45)52(12)13)68-46-35(22-23-53)25-29(3)37(65-41-21-20-36(51(10)11)31(5)61-41)19-17-15-16-18-30(4)60-40(56)26-38(47(46)59-14)64-34(8)54/h15-17,19,23,28-33,35-38,41-49,57-58H,18,20-22,24-27H2,1-14H3/b16-15-,19-17-/t29-,30-,31?,32?,33?,35+,36?,37?,38-,41?,42?,43?,44?,45?,46+,47+,48?,49?,50?/m1/s1
InChIKeyPNMQDIDLWTXQLZ-OHUJYNSYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.3209/saj.13_120)
ChEBI Ontology
Outgoing Relation(s)
Shengjimycin B1 (CHEBI:217845) is a aminoglycoside (CHEBI:47779)
IUPAC Name 
[6-[6-[[(4R,5S,6S,7R,9R,11Z,13Z,16R)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Manual XrefsDatabases
78445289ChemSpider