Pretyrosine

CAT: 0013-GTR19280201-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19280201-01Size:10 mg

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Description

Pretyrosine (L-Arogenic acid; L-Arogenate) is a nucleotide metabolite.

CAS Number

53078-86-7

Smiles

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

Molecular Formula

C10H13NO5

Molecular Weight

227.22

Notes

For research use only.

Chemical Information

L-Arogenic acid

L-arogenic acid is an arogenic acid. It is a conjugate acid of a L-arogenate(1-).

CAS Number	53078-86-7
PubChem CID	439319
IUPAC Name	1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Molecular Formula	C10H13NO5
Molecular Weight	227.21
XLogP	-3.1
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	346

SMILES

C1=CC(C=CC1O)(C[C@@H](C(=O)O)N)C(=O)O

InChI

InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1

InChIKey

MIEILDYWGANZNH-DSQUFTABSA-N

Chemical Structure

2D Structure

CAS: 53078-86-7

CID: 439319

Formula: C10H13NO5

MW: 227.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.21
XLogP3	-3.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	227.07937252
Monoisotopic Mass	227.07937252
Topological Polar Surface Area	121 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	346
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes