Shikimic acid

CAT: 0024-sc-208387ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-208387ASize:1 g

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CAS Number

138-59-0

Chemical Information

Shikimic Acid

Shikimic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as a Saccharomyces cerevisiae metabolite, a plant metabolite and an Escherichia coli metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.

CAS Number	138-59-0
PubChem CID	8742
IUPAC Name	(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Molecular Formula	C7H10O5
Molecular Weight	174.15
XLogP	-1.7
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	222

SMILES

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

InChI

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

InChIKey

JXOHGGNKMLTUBP-HSUXUTPPSA-N

Chemical Structure

2D Structure

CAS: 138-59-0

CID: 8742

Formula: C7H10O5

MW: 174.15

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	174.15
XLogP3	-1.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	174.05282342
Monoisotopic Mass	174.05282342
Topological Polar Surface Area	98 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	222
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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
N1829-50	Shikimic acid

Shikimic acid

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