Arogenic acid (Compound)

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ID	2293
Name	Arogenic acid
Synonyms	L-Arogenic acid; L-Arogenate; Arogenate; Pretyrosine
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002293 (Arogenic acid) 3D Structure for EE002293 (Arogenic acid) 439319 -OEChem-12262200333D 29 29 0 1 0 0 0 0 0999 V2000 -3.5643 1.8474 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -2.6340 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -2.4817 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 -0.4529 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 0.8533 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 1.4407 -0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -0.6668 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -0.8317 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 0.4957 0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9393 -0.0740 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 0.1150 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 1.8093 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -2.0098 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 1.0410 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 1.2295 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 0.3190 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -1.2914 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.5410 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 0.9508 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -0.5663 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -0.2294 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 2.8393 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 1.4157 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 1.7462 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 2.1117 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 2.0179 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 2.4397 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -3.5131 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -0.5329 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439319 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 11 10 6 12 8 4 9 2 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 10 -0.29 11 -0.29 12 0.56 13 0.66 14 -0.29 15 -0.29 16 0.66 2 -0.65 20 0.15 21 0.15 23 0.15 24 0.15 25 0.36 26 0.36 27 0.4 28 0.5 29 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.99 7 0.34 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 13 anion 3 4 5 16 anion 6 7 10 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006B41700000001 > <PUBCHEM_MMFF94_ENERGY> 26.8846 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.937 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18341336570046352637 12119455 92 18041553616700573429 12138202 97 18273500065355792430 12932764 1 18187649137214140744 13024252 1 15285350739091059975 13132413 78 17404881726659327507 13380535 76 18341047415452066231 13764800 53 18202288017287130376 14817 1 12365878463843852727 15309172 13 18261956224030135901 15775835 57 18334296439901308232 15852999 172 17988926622091908166 15906896 17 18411698811659725031 16945 1 18262817244972180643 21296965 67 17979074117396852951 21501502 16 18186801430686193620 21524375 3 18268140968435891249 22112679 90 17762932113076513703 23402539 116 18201421576391796325 23419403 2 15336836573869370219 23559900 14 18060137631780745840 2748010 2 18127996151091972782 305870 269 18051691044904302809 430814 3 17986097518670724813 5706482 22 18340762646293228107 69090 78 18334288743330281465 6992083 37 18187641388818845316 74978 22 18413386558008702008 81228 2 18265884951001322643 81539 233 18122904227292698133 > <PUBCHEM_SHAPE_MULTIPOLES> 294.94 5.02 2.35 1.27 5.18 1.48 -0.05 -2.39 -0.65 -1.92 0.33 -0.26 -0.01 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 613.451 > <PUBCHEM_SHAPE_VOLUME> 165.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
CAS number	53078-86-7
PubChem ID	439319
ChEBI ID	17530
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Traditional IUPAC Name	arogenate
Formula	C10H13NO5
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
InChI Key	MIEILDYWGANZNH-DSQUFTABSA-N
Molecular weight	227.216
Exact mass	227.079372523
SMILES	[H][C@](N)(CC1(C=CC([H])(O)C=C1)C(O)=O)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	L-alpha-amino acids
Alternative Parents	Dicarboxylic acids and derivatives Secondary alcohols Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds

Publications with Arogenic acid

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Arogenic acid in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Arogenic acid with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Arogenic acid with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Arogenic acid exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Arogenic acid exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication