(Q105261011)

English

[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid

chemical compound

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type of chemical entity

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subclass of

2-[1,3,10,14-Tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

576.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₂O₁₃

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canonical SMILES

O=C(O)CC1OC(C=2C(=O)C=3C(O)=C4C(=C(O)C3C(=O)C2C1O)C5OC(C)C4(O)C(OC6OC(C)C(O)CC6)C5)C

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isomeric SMILES

C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@]3(O)[C@@H](C)O1

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found in taxon

Streptomyces violaceoruber

1 reference

stated in

Identification of secondary metabolites from Streptomyces violaceoruber TU22 by means of on-flow LC-NMR and LC-DAD-MS.

Identifiers

InChI

InChI=1S/C28H32O13/c1-8-11(29)4-5-16(39-8)41-14-6-12-18-22(28(14,37)10(3)40-12)27(36)21-20(25(18)34)26(35)19-17(24(21)33)9(2)38-13(23(19)32)7-15(30)31/h8-14,16,23,29,32,34,36-37H,4-7H2,1-3H3,(H,30,31)/t8-,9-,10+,11-,12+,13-,14+,16-,23+,28+/m0/s1

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InChIKey

SUKAAYNIZRVTQG-GTKDMZTBSA-N

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(Q105261011)

[(1R,7S,9S,10S,16R,18R,19R)-1,3,10,14-tetrahydroxy-19-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid

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