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CHEBI:225080 - Paulomycin A

ChEBI IDCHEBI:225080
ChEBI NamePaulomycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H46N2O17S
Net Charge0
Average Mass786.806
Monoisotopic Mass786.25172
SMILESC/C=C(/N=C=S)C(=O)O[C@H]1[C@@H](O[C@H]2C[C@H](OC)[C@@](O)([C@@H](C)OC(=O)[C@@H](C)CC)[C@H](C)O2)[C@@H](O)[C@H]([C@@]2(O)CC(=O)C(=N)C(C(=O)O)=C2O)O[C@@H]1COC(C)=O
InChIInChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,35,39-40,45-46H,8,10-12H2,1-7H3,(H,41,42)/b18-9+,35-24?/t14-,15-,16+,20+,21-,22-,25+,26+,27-,29+,33+,34-/m0/s1
InChIKeyVVGJRYRHYMYFCV-BAINBODISA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7076577)
ChEBI Ontology
Outgoing Relation(s)
Paulomycin A (CHEBI:225080) has functional parent tetracarboxylic acid (CHEBI:35742)
Paulomycin A (CHEBI:225080) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-[(2S)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Manual XrefsDatabases
78443286ChemSpider