(Q104912114)

English

[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

528.27231824 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₀O₈

0 references

canonical SMILES

O=C1OC(CC(=C1C)C)C(O)(C)C2(O)CCC3C4CC5OC65C(OC(=O)C)C=CC(=O)C6(C)C4CCC32C

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isomeric SMILES

CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)[C@@](C)(O)[C@@H]4CC(C)=C(C)C(=O)O4)[C@@H]3C[C@H]3O[C@]132

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found in taxon

Withania somnifera

1 reference

stated in

The withanolides of Withania somnifera chemotypes I and II

Identifiers

InChI

InChI=1S/C30H40O8/c1-15-13-23(37-25(33)16(15)2)28(6,34)29(35)12-10-19-18-14-24-30(38-24)22(36-17(3)31)8-7-21(32)27(30,5)20(18)9-11-26(19,29)4/h7-8,18-20,22-24,34-35H,9-14H2,1-6H3/t18-,19-,20-,22-,23-,24+,26-,27-,28-,29+,30+/m0/s1

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InChIKey

AGZAGLYJUCJXRY-GMWMVLEPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AGZAGLYJUCJXRY-GMWMVLEPSA-N

(Q104912114)

[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate

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