(Q105108874)

English

5-{6-[(acetyloxy)methyl]-3-hydroxy-4-{[5-hydroxy-5-(1-hydroxyethyl)-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

group of stereoisomers with the chemical formula C₂₉H₃₈N₂O₁₆S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

702.194204136 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₈N₂O₁₆S

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canonical SMILES

O=C(O)C=1C(=O)C(O)(CC(=O)C1N)C2OC(COC(=O)C)C(OC(=O)C(N=C=S)=CC)C(OC3OC(C)C(O)(C(O)C)C(OC)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)C2=O)C(O)C1OC1CC(OC)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

Streptomyces paulus

1 reference

stated in

O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus

Identifiers

InChI

InChI=1S/C29H38N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,11-12,16-18,21-23,25,32,35,40-41H,7-9,30H2,1-5H3,(H,37,38)/b14-6+

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InChIKey

HBWPSKYRTCNBSD-MKMNVTDBSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105108874)

5-{6-[(acetyloxy)methyl]-3-hydroxy-4-{[5-hydroxy-5-(1-hydroxyethyl)-4-methoxy-6-methyloxan-2-yl]oxy}-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

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Identifiers

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