(-) -3-Dehydroshikimic acid

CAT: 0013-GTR19248384-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19248384-01Size:1 mg

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Description

(-) -3-Dehydroshikimic acid is a biosynthetic precursor to aromatic amino acids and exhibits antioxidant properties. It is utilized in biochemical research to study metabolic pathways and has been investigated in vitro for its potential protective effects against oxidative stress.

CAS Number

2922-42-1

Purity

98.54% (May vary between batches)

Smiles

C (O) (=O) C=1C[C@@H] (O) [C@H] (O) C (=O) C1

Molecular Formula

C7H8O5

Molecular Weight

172.14

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3-Dehydroshikimate

3-dehydroshikimic acid is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a secondary alpha-hydroxy ketone, a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.

CAS Number	2922-42-1
PubChem CID	439774
IUPAC Name	(4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
Molecular Formula	C7H8O5
Molecular Weight	172.13
XLogP	-1.4
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	255

SMILES

C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O

InChI

InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

InChIKey

SLWWJZMPHJJOPH-PHDIDXHHSA-N

Chemical Structure

2D Structure

CAS: 2922-42-1

CID: 439774

Formula: C7H8O5

MW: 172.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	172.13
XLogP3	-1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	172.03717335
Monoisotopic Mass	172.03717335
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	255
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
AR-S01328-01	(-) -3-Dehydroshikimic acid
HY-N9934R	(-) -3-Dehydroshikimic acid (Standard)
MBS6073178-01	(-)-3-Dehydroshikimic Acid (DHS, 5-Dehydroshikimic Acid, 1-Cyclohexene-1-carboxylic Acid, 4,5-Dihydroxy-3-oxo trans)
D2550-30	(-) -3-Dehydroshikimic Acid (DHS, 5-Dehydroshikimic Acid, 1-Cyclohexene-1-carboxylic Acid, 4,5-Dihydroxy-3-oxo trans)
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
D54560-01	3 3'-Dithiodipropionic acid
CAA36661-01	3,3-Difluorobutanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
426860	3,3'-Thiodipropanoic Acid
426758-01	3,3-Difluorocyclobutanecarboxylic acid

(-) -3-Dehydroshikimic acid

Chemical Information

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