1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C14H20O3
Molecular Weight	236.3068
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

SMILES

COC1=C(O)C=C(CCC(=O)C(C)(C)C)C=C1

InChI

InChIKey=GFXXQUGKPUUKBT-UHFFFAOYSA-N

InChI=1S/C14H20O3/c1-14(2,3)13(16)8-6-10-5-7-12(17-4)11(15)9-10/h5,7,9,15H,6,8H2,1-4H3

HIDE SMILES / InChI

Molecular Formula	C14H20O3
Molecular Weight	236.3068
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	8MZT13C28C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-3-PENTANONE

Systematic Name

English

3-PENTANONE, 1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYL-

Systematic Name

English

STIRIPENTOL METABOLITE X

Common Name

English

1-(3-HYDROXY-4-METHOXYPHENYL)-4,4-DIMETHYLPENTAN-3-ONE

Systematic Name

English

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Code System

Code

Type

Description

FDA UNII

8MZT13C28C

PRIMARY

CAS

106174-96-3

PRIMARY

PUBCHEM

91936890

PRIMARY

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Related Record

Type

Details


					R02XOT8V8I

STIRIPENTOL

PARENT -> METABOLITE INACTIVE

Comments:

Recovery of Metabolite X from urine after deglucuronization; urine was accumulated for 12hr after a single oral dose of 600mg (a single subject); Recovered metabolites total: 439.8mg

Interaction Type:

IN-VIVO

Qualification:

URINE

Amount:

RELATIONSHIP_AMOUNT 2.4 MG (average)

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