Parasorbic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C6H8O2
Molecular Weight	112.1265
Optical Activity	( + )
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H]1CC=CC(=O)O1

InChI

InChIKey=DYNKRGCMLGUEMN-YFKPBYRVSA-N

InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C6H8O2
Molecular Weight	112.1265
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://www.drugfuture.com/chemdata/parasorbic-acid.html | https://www.ncbi.nlm.nih.gov/mesh/67005408 | http://www.inchem.org/documents/iarc/vol10/parasorbicacid.html

PARASORBIC ACID, a cyclic lactone of sorbic acid, was isolated from ripe berries of mountain ash (Sorbus aucuparia). It produced local sarcomas being administered by subcutaneous injection to rats.

Approval Year

Sample Use Guides

In Vivo Use Guide

LD50 in mice (mg/kg): 420+/-6.3 IP; 195+/-13.6 IV

Route of Administration: Other

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:55:30 GMT 2023` Edited by `admin` on `Sat Dec 16 10:55:30 GMT 2023`
Record UNII	DCN48OUK3T
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Parasorbic acid

Common Name

English

(S)-(+)-PARASORBIC ACID

Common Name

English

PARASORBIC ACID [IARC]

Common Name

English

2H-PYRAN-2-ONE, 5,6-DIHYDRO-6-METHYL-, (S)-

Systematic Name

English

2H-PYRAN-2-ONE, 5,6-DIHYDRO-6-METHYL-, (S)-(+)-

Systematic Name

English

(S)-PARASORBIC ACID

Common Name

English

PARASORBIC ACID [MI]

Common Name

English

2H-PYRAN-2-ONE, 5,6-DIHYDRO-6-METHYL-, (6S)-

Systematic Name

English

(S)-6-METHYL-5,6-DIHYDRO-2-PYRONE

Systematic Name

English

Code System Code Type Description

MERCK INDEX

m8406