Standard Compound Records

Database Entry: cq_08863

2D-Structure

3D-Structure

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Basic Information

Name:L-4-Hydroxyphenylglycine
Synonyms:L-4-Hydroxyphenylglycine;(S)-2-Amino-2-(4-hydroxyphenyl)essigsaeure;(S)-alpha-Amino-4-hydroxybenzeneacetic acid;32462-30-9;Benzeneacetic acid, alpha-amino-4-hydroxy-, (S)-;Benzeneacetic acid, alpha-amino-4-hydroxy-, (alphaS)-;EINECS 251-061-7;L-2-(4-Hydroxyphenyl)glycin;L-2-(p-Hydroxyphenyl)glycine;OXFENICINE;Oxfenicina [INN-Spanish];Oxfenicine [USAN:BAN:INN];Oxfenicinum [INN-Latin];UK 25842;(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid;(2R)-2-amino-2-(4-hydroxyphenyl)ethanoic acid
Molecular Weight:167.16196
Formula:C8H9NO3
CAS:32462-30-9
Isomeric SMILES:C1=CC(=CC=C1[C@@H](C(=O)O)N)O
Canonical SMILES:C1=CC(=CC=C1C(C(=O)O)N)O
InChI:InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.22 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.11 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12323
PubChem SID:177690
PubChem CID:36143
ChemIDplus:032462309
CHEBI:
HMDB:
PDB Component ID:|D4P|
MetaCyc ID:|D-4-HYDROXYPHENYLGLYCINE|
UM-BBD ID:
BMRB ID:|L_4_hydroxyphenylglycine|

NMR related

MMCD Experimental_NMR: expnmr_00647 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171315,20,711131.0N_AN_AN_A
2C3181316,20,821131.0N_AN_AN_A
3C3151217,19,533116.5N_AN_AN_A
4C3161218,19,643116.5N_AN_AN_A
5C4201517,18,2155128.5N_AN_AN_A
6C4191415,16,1266157.5N_AN_AN_A
7C3211620,14,13,97763.6N_AN_AN_A
8C4141121,11,1088170.5N_AN_AN_A
9N131021,3,499N_AN_AN_AN_A
10O12919,21010N_AN_AN_AN_A
11O11814,11111N_AN_AN_AN_A
12O107141211N_AN_AN_AN_A
13H9621N_AN_A4.78N_AN_AN_A
14H7517N_AN_A7.05N_AN_AN_A
15H8518N_AN_A7.05N_AN_AN_A
16H5415N_AN_A6.61N_AN_AN_A
17H6416N_AN_A6.61N_AN_AN_A
18H3313N_AN_A2.0N_AN_AN_A
19H4313N_AN_A2.0N_AN_AN_A
20H2212N_AN_A9.83N_AN_AN_A
21H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:167.05824316
C13N14 Mass data:175.085081863
C12N15 Mass data:168.055278054
C13N15 Mass data:176.082116756

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 D7
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_02084|
Comments: drug