CHEBI:222188 - Paulomycin E

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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 Paulomycin E
ChEBI ID CHEBI:222188
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H36N2O16S
Net Charge 0
Average Mass 700.670
Monoisotopic Mass 700.17855
InChI InChI=1S/C29H36N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,12,16-18,21-23,25,30,35-36,40-41H,7-9H2,1-5H3,(H,37,38)/b14-6-,30-20?/t12-,16+,17-,18+,21+,22+,23+,25+,28+,29+/m1/s1
InChIKey YASNRWMRDSCJIV-STSZLFIVSA-N
SMILES S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@](O)(C(=O)C)[C@@H](C2)OC)C)[C@H](O)[C@@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Paulomycin E (CHEBI:222188) is a glycoside (CHEBI:24400)
IUPAC Name
(3R)-3-[(2S,3S,4S,5S,6S)-4-[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-hydroxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Manual Xref Database
78442986 ChemSpider
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