(3S,3aR)-(-)-sedanolide (Q27151348)

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chemical compound

• (3S,3aR)-sedanolide
• neocnidilide

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Language	Label	Description	Also known as
English	(3S,3aR)-(-)-sedanolide	chemical compound	(3S,3aR)-sedanolide neocnidilide

Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

0 references

chemical structure

Neocninilide trans-sedanolide.svg
395 × 390; 13 KB

0 references

mass

194.131±0 dalton

1 reference

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

8 October 2016

stereoisomer of

(3R,3ar)-sedanolide

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(3R,3as)-sedanolide

1 reference

based on heuristic

inferred from InChIKey

(3S,3aS)-sedanolide

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₂H₁₈O₂

1 reference

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

canonical SMILES

CCCCC1C2CCCC=C2C(=O)O1

1 reference

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

isomeric SMILES

CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1

1 reference

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

found in taxon

celery

4 references

stated in

Mosquitocidal, nematicidal, and antifungal compounds from Apium graveolens L. seeds

stated in

Phytochemical and biological characterization of Italian "sedano bianco di Sperlonga" Protected Geographical Indication celery ecotype: A multimethodological approach

stated in

Effect of nitrogen fertilizers on celery volatiles

stated in

Potent odorants characterize the aroma quality of leaves and stalks in raw and boiled celery.

parsley

1 reference

stated in

3-Butyl-5,6-dihydro-4H-isobenzofuran-1-one, a sensorial active phthalide in parsley roots

Identifiers

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

1 reference

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

2 references

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

4567-33-3

2 references

stated in

Global Substance Registration System

UNII

9GXU758IFX

language of work or name

English

title

sedanolide (English)

retrieved

21 November 2016

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

stated in

CAS Common Chemistry

retrieved

10 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=4567-33-3

ChemSpider ID

2341004

1 reference

stated in

ChemSpider

ChemSpider ID

2341004

language of work or name

English

title

(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one (English)

retrieved

8 October 2016

PubChem CID

3083857

2 references

stated in

PubChem

PubChem CID

3083857

language of work or name

English

title

Neocnidilide (English)

retrieved

21 November 2016

matched by identifier from

InChIKey

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

ChEBI ID

80853

mapping relation type

exact match

2 references

stated in

ChEMBL

ChEMBL ID

CHEMBL2252754

language of work or name

English

title

NEOCNIDILIDE (English)

retrieved

21 November 2016

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

ChEMBL ID

CHEMBL2252754

1 reference

stated in

ChEMBL

ChEMBL ID

CHEMBL2252754

language of work or name

English

title

NEOCNIDILIDE (English)

retrieved

21 November 2016

UniChem compound ID

1068035

1 reference

stated in

UniChem

DSSTox substance ID

DTXSID70196580

2 references

stated in

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

DSSTOX compound identifier

DTXCID10119071

0 references

Human Metabolome Database ID

HMDB0302242

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

KNApSAcK ID

C00061827

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

UNII

9GXU758IFX

2 references

stated in

Global Substance Registration System

UNII

9GXU758IFX

language of work or name

English

title

sedanolide (English)

retrieved

21 November 2016

matched by identifier from

InChIKey

InChIKey

UPJFTVFLSIQQAV-KOLCDFICSA-N

KEGG ID

C17002

1 reference

stated in

ChEBI

ChEBI ID

80853

language of work or name

English

title

Neocnidilide (English)

retrieved

8 October 2016

 

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