(Q105194683)

English

4-O-[(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] 1-O-methyl butanedioate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

4-O-[5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate

1 reference

based on heuristic

inferred from SMILES

mass

514.256668176 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₈O₈

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canonical SMILES

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

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isomeric SMILES

COC(=O)CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](O)[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1

0 references

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/C29H38O8/c1-27-12-10-18(36-23(32)9-8-21(30)34-3)14-17(27)5-6-20-19(27)11-13-28(2)24(16-4-7-22(31)35-15-16)25(33)26-29(20,28)37-26/h4,7,15,17-20,24-26,33H,5-6,8-14H2,1-3H3/t17-,18+,19+,20-,24+,25-,26-,27+,28-,29-/m1/s1

0 references

InChIKey

ONGYSNZKOXRFQH-VXPHIYRKSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ONGYSNZKOXRFQH-VXPHIYRKSA-N

(Q105194683)

4-O-[(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] 1-O-methyl butanedioate

Statements

Identifiers

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