(Q82885186)

English

[(2S,2aR,4aR,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(3-Formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

1 reference

based on heuristic

inferred from SMILES

(2S,4aS,7aR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

1 reference

based on heuristic

inferred from SMILES

mass

448.165266328 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(2S,2aR,4aS,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₂₉ClO₆

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canonical SMILES

O=CC1=CC2CC(C)(C)CC2C3(C)CC(OC(=O)C4=C(O)C=C(OC)C(Cl)=C4C)C13O

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isomeric SMILES

CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@H]2C[C@@]3([C@]2(C(=C[C@@H]4[C@H]3CC(C4)(C)C)C=O)O)C

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found in taxon

Armillaria mellea

4 references

stated in

Chemical constituents of Armillaria mellea mycelium. I. Isolation and characterization of armillarin and armillaridin

stated in

Chemical constituents of Armillaria mellea mycelium. I. Isolation and characterization of armillarin and armillaridin

stated in

Chemical constituents of Armillaria mellea mycelium. I. Isolation and characterization of armillarin and armillaridin

stated in

Chemical constituents of Armillaria mellea mycelium. I. Isolation and characterization of armillarin and armillaridin

Armillaria solidipes

1 reference

stated in

Secondary Fungal Metabolites and Their Biological Activities, II. Occurrance of Antibiotic Compounds in Cultures of Armillaria ostoyae Growing in the Presence of an Antagonistic Fungus or Host Plant Cells

Identifiers

InChI

InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m0/s1

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InChIKey

QETHRCCHQRWBIJ-RJPCOFTLSA-N

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1 reference

matched by identifier from

InChIKey

QETHRCCHQRWBIJ-RJPCOFTLSA-N

1 reference

1 reference

matched by identifier from

InChIKey

QETHRCCHQRWBIJ-RJPCOFTLSA-N

DSSTOX compound identifier

DTXCID701343389

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(Q82885186)

[(2S,2aR,4aR,7aR,7bS)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

Statements

Identifiers

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