(Q104910130)

English

(1R,4aS,5S,6R,7R,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

labdanes

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mass

514.256668176 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₈O₈

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canonical SMILES

O=C(OC1C(OC(=O)C)C2(OC2)C(CCC(=CCO)C)C3(C)CCCC(C(=O)O)(C)C13)C=4C=CC=CC4

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isomeric SMILES

CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H](CC/C(C)=C/CO)[C@@]12CO2

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found in taxon

Scoparia dulcis

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stated in

Bioactive diterpenoids and flavonoids from the aerial parts of Scoparia dulcis

Identifiers

InChI

InChI=1S/C29H38O8/c1-18(13-16-30)11-12-21-27(3)14-8-15-28(4,26(33)34)23(27)22(24(36-19(2)31)29(21)17-35-29)37-25(32)20-9-6-5-7-10-20/h5-7,9-10,13,21-24,30H,8,11-12,14-17H2,1-4H3,(H,33,34)/b18-13+/t21-,22-,23+,24+,27+,28+,29-/m0/s1

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InChIKey

AELDBPDJBONNBN-YEXSUBDNSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q104910130)

(1R,4aS,5S,6R,7R,8S,8aR)-7-acetyloxy-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-carboxylic acid

Statements

Identifiers

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