(Q105273576)

English

3-{4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

group of stereoisomers with the chemical formula C₂₈H₃₄N₂O₁₆S

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instance of

group of stereoisomers

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chemical compound

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mass

686.162904008 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₄N₂O₁₆S

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canonical SMILES

O=C(O)C=1C(=N)C(=O)CC(O)(C1O)C2OC(COC(=O)C)C(OC(=O)C(N=C=S)=CC)C(OC3OC(C)C(O)(C(=O)C)C(O)C3)C2O

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isomeric SMILES

C/C=C(\N=C=S)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(=N)C(C(=O)O)=C2O)C(O)C1OC1CC(O)C(O)(C(C)=O)C(C)O1

1 reference

1 reference

New insights into paulomycin biosynthesis pathway in Streptomyces albus J1074 and generation of novel derivatives by combinatorial biosynthesis

Identifiers

InChI

InChI=1S/C28H34N2O16S/c1-5-13(30-9-47)26(39)46-21-15(8-42-12(4)32)44-24(27(40)7-14(33)19(29)18(23(27)36)25(37)38)20(35)22(21)45-17-6-16(34)28(41,10(2)31)11(3)43-17/h5,11,15-17,20-22,24,29,34-36,40-41H,6-8H2,1-4H3,(H,37,38)/b13-5-,29-19?

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InChIKey

UITRNHUCWLOIHU-BZOWCKMUSA-N

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(Q105273576)

3-{4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

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