(Q105377409)

English

4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-[[5-Hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

500.241018112 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₆O₈

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canonical SMILES

O=C1OC=C(C=C1)C2C(O)C3OC34C5CCC6CC(OC(=O)CCC(=O)O)CCC6(C)C5CCC24C

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isomeric SMILES

C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132

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found in taxon

Common toad

1 reference

stated in

Occurrence of bufogenin conjugates in the skin of Korean toad.

Asiatic toad

1 reference

stated in

Occurrence of bufogenin conjugates in the skin of Korean toad.

Identifiers

InChI

InChI=1S/C28H36O8/c1-26-11-9-17(35-22(32)8-6-20(29)30)13-16(26)4-5-19-18(26)10-12-27(2)23(15-3-7-21(31)34-14-15)24(33)25-28(19,27)36-25/h3,7,14,16-19,23-25,33H,4-6,8-13H2,1-2H3,(H,29,30)/t16-,17+,18+,19-,23+,24-,25-,26+,27-,28-/m1/s1

0 references

InChIKey

ZIQZTJFREABBOO-NPYFAOLFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ZIQZTJFREABBOO-NPYFAOLFSA-N

(Q105377409)

4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid

Statements

Identifiers

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