(Q105219376)

English

[(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

chemical compound

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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

based on heuristic

inferred from SMILES

stereoisomer of

[(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

2 references

based on heuristic

inferred from InChIKey

1 reference

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

COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@@]23O)c(C)c1Cl

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found in taxon

Armillaria mellea

1 reference

stated in

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

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-/m1/s1

0 references

InChIKey

QETHRCCHQRWBIJ-MDMJNBLPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QETHRCCHQRWBIJ-MDMJNBLPSA-N

(Q105219376)

[(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

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