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CHEBI:222205 - Paulomycin A2

ChEBI IDCHEBI:222205
ChEBI NamePaulomycin A2
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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)CC(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/C34H46N2O17S/c1-8-18(36-13-54)32(44)53-27-20(12-48-17(6)37)51-30(33(45)11-19(38)25(35)24(29(33)41)31(42)43)26(40)28(27)52-23-10-21(47-7)34(46,16(5)50-23)15(4)49-22(39)9-14(2)3/h8,14-16,20-21,23,26-28,30,35,40-41,45-46H,9-12H2,1-7H3,(H,42,43)/b18-8-,35-25?/t15-,16+,20-,21+,23+,26+,27-,28-,30-,33+,34-/m0/s1
InChIKeyHNDRMNSKDIUAHQ-OTPWKGHRSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (3356604)
ChEBI Ontology
Outgoing Relation(s)
Paulomycin A2 (CHEBI:222205) has functional parent tetracarboxylic acid (CHEBI:35742)
Paulomycin A2 (CHEBI:222205) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S)-3-[(2S,3R,4S,5S,6S)-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-(3-methylbutanoyloxy)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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78442989ChemSpider