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CHEBI:224776 - O-demethylpaulomycin A

ChEBI IDCHEBI:224776
ChEBI NameO-demethylpaulomycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44N2O17S
Net Charge0
Average Mass772.779
Monoisotopic Mass772.23607
SMILESC/C=C(/N=C=S)C(=O)O[C@H]1[C@H](O[C@@H]2C[C@H](O)[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/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42)/b17-8+,34-23?/t13-,14+,15+,19-,20+,21-,24-,25-,26-,28-,32+,33+/m1/s1
InChIKeyMMHXEYFKFMVGKP-GZEXJTPRSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3192491)
ChEBI Ontology
Outgoing Relation(s)
O-demethylpaulomycin A (CHEBI:224776) has functional parent tetracarboxylic acid (CHEBI:35742)
O-demethylpaulomycin A (CHEBI:224776) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-[(2R)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
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78443248ChemSpider