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CHEBI:224770 - O-demethylpaulomycin B

ChEBI IDCHEBI:224770
ChEBI NameO-demethylpaulomycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H42N2O17S
Net Charge0
Average Mass758.752
Monoisotopic Mass758.22042
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(C)C)[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/C32H42N2O17S/c1-7-16(34-11-52)30(43)51-24-18(10-46-15(6)35)49-27(31(44)9-17(36)22(33)21(26(31)39)28(40)41)23(38)25(24)50-20-8-19(37)32(45,13(4)47-20)14(5)48-29(42)12(2)3/h7,12-14,18-20,23-25,27,33,37-39,44-45H,8-10H2,1-6H3,(H,40,41)/b16-7+,33-22?/t13-,14-,18-,19+,20+,23-,24-,25-,27+,31-,32-/m0/s1
InChIKeyMVYBNALQCIXIJW-WOIWSVKSSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3192491)
ChEBI Ontology
Outgoing Relation(s)
O-demethylpaulomycin B (CHEBI:224770) has functional parent tetracarboxylic acid (CHEBI:35742)
O-demethylpaulomycin B (CHEBI:224770) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]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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