(Q105129050)

English

[(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

1 reference

based on heuristic

inferred from InChIKey

mass

464.196566456 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₃ClO₆

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canonical SMILES

O=CC1=C(O)C(=C(O)C(Cl)=C1C)CC=C(C)C(OC(=O)C)CC2(C)C(C(=O)CCC2C)C

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isomeric SMILES

CC(=O)O[C@H](C[C@]1(C)[C@H](C)C(=O)CC[C@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O

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found in taxon

Nectria selenosporii

1 reference

stated in

Metabolites of Nectria coccinea

Neonectria coccinea

1 reference

stated in

Metabolites of Nectria coccinea

Identifiers

InChI

InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3/b13-7+/t14-,16-,21-,25+/m1/s1

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InChIKey

JIHNIFVHUVCKQA-XAVIEAEGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

JIHNIFVHUVCKQA-XAVIEAEGSA-N

(Q105129050)

[(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate

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