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CHEBI:225075 - Paulomycin B

ChEBI IDCHEBI:225075
ChEBI NamePaulomycin B
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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](OC)[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/C33H44N2O17S/c1-8-17(35-12-53)31(43)52-25-19(11-47-16(6)36)50-28(32(44)10-18(37)23(34)22(27(32)39)29(40)41)24(38)26(25)51-21-9-20(46-7)33(45,14(4)48-21)15(5)49-30(42)13(2)3/h8,13-15,19-21,24-26,28,34,38-39,44-45H,9-11H2,1-7H3,(H,40,41)/b17-8-,34-23?/t14-,15+,19-,20-,21-,24-,25-,26+,28-,32-,33+/m1/s1
InChIKeyMXSSKXQZXUFIJA-XXBOEKOLSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7076577)
ChEBI Ontology
Outgoing Relation(s)
Paulomycin B (CHEBI:225075) has functional parent tetracarboxylic acid (CHEBI:35742)
Paulomycin B (CHEBI:225075) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S)-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-5-[(Z)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
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78443285ChemSpider