CHEBI:218226 - Shengjimycin A2beta

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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 Shengjimycin A2beta
ChEBI ID CHEBI:218226
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H84N2O16
Net Charge 0
Average Mass 969.220
Monoisotopic Mass 968.58208
InChI InChI=1S/C50H84N2O16/c1-15-38(54)64-37-26-39(55)60-30(5)19-17-16-18-20-36(65-40-22-21-35(51(10)11)31(6)61-40)29(4)25-34(23-24-53)45(46(37)59-14)67-49-43(56)42(52(12)13)44(32(7)63-49)66-41-27-50(9,58)47(33(8)62-41)68-48(57)28(2)3/h16-18,20,24,28-37,40-47,49,56,58H,15,19,21-23,25-27H2,1-14H3/b17-16-,20-18-/t29-,30-,31?,32?,33?,34+,35?,36?,37?,40?,41?,42?,43?,44?,45+,46+,47?,49?,50?/m1/s1
InChIKey NOGWVFGUYDEDBV-SCCAOGAHSA-N
SMILES O=C1O[C@@H](CC=CC=CC(OC2OC(C(N(C)C)CC2)C)[C@@H](C[C@@H]([C@@H]([C@H](C(C1)OC(=O)CC)OC)OC3OC(C(OC4OC(C(OC(=O)C(C)C)C(C4)(O)C)C)C(C3O)N(C)C)C)CC=O)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
ChEBI Ontology
Outgoing Shengjimycin A2beta (CHEBI:218226) is a aminoglycoside (CHEBI:47779)
IUPAC Name
[6-[4-(dimethylamino)-6-[[(5S,6S,7R,9R,11Z,13Z,16R)-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate