MiMeDB: Showing metabocard for N-(5-Phospho-D-ribosyl)anthranilate (MMDBc0030080)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:53:09 UTC

Update Date

2022-08-31 17:39:33 UTC

Metabolite ID

MMDBc0030080

Metabolite Identification

Common Name

N-(5-Phospho-D-ribosyl)anthranilate

Description

N-(5-phospho-D-ribosyl)anthranilate is a member of the chemical class known as Pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. N-(5-Phospho-D-ribosyl)anthranilate is invovled in tryptophan biosynthesis. N-(5'-Phosphoribosyl)anthranilate isomerase-indole-3-glycerol-phosphate synthase from Escherichia coli is a monomeric bifunctional enzyme of Mr 49,500 that catalyzes two sequential reactions in the biosynthesis of tryptophan. (PMID 3303031 ) Phosphoribosyl anthranilate isomerase from Thermotoga maritima is an extremely stable and active homodimer. (PMID 8897600 )

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10241208222D          

 28 29  0  0  0  0            999 V2000
    0.1743   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
M  END


  Mrv0541 10241208222D          

 28 29  0  0  0  0            999 V2000
    0.1743   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -0.6749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    1.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030080

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)([C@@]1([H])OC([H])(NC2=CC=CC=C2C(O)=O)[C@]([H])(O)[C@]1([H])O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16NO9P/c14-7-8(15)10(22-9(7)12(18)23(19,20)21)13-6-4-2-1-3-5(6)11(16)17/h1-4,7-10,12-15,18H,(H,16,17)(H2,19,20,21)/t7-,8+,9-,10?,12?/m0/s1

> <INCHI_KEY>
XUNHMFBIFPPJDL-NAORZKMKSA-N

> <FORMULA>
C12H16NO9P

> <MOLECULAR_WEIGHT>
349.2305

> <EXACT_MASS>
349.056267627

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.247100682672908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.1698830553333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.486817371730884

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2528654656145966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0278560557578063

> <JCHEM_POLAR_SURFACE_AREA>
176.77999999999997

> <JCHEM_REFRACTIVITY>
75.619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6   11                                                  
CONECT    6    4    5   13                                                  
CONECT    7    8    9   14   24                                             
CONECT    8    7   10   15   25                                             
CONECT    9    7   12   22   26                                             
CONECT   10    8   13   22   27                                             
CONECT   11    5   16   17                                                  
CONECT   12    9   18   23   28                                             
CONECT   13    6   10                                                       
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21   23                                                            
CONECT   22    9   10                                                       
CONECT   23   12   19   20   21                                             
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

Synonyms

Value	Source
N-(5-Phospho-D-ribosyl)anthranilic acid	Generator

Molecular Formula

C₁₂H₁₆NO₉P

Average Mass

349.2305

Monoisotopic Mass

349.056267627

IUPAC Name

2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

Traditional Name

2-{[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]amino}benzoic acid

CAS Registry Number

4220-99-9

SMILES

[H]C(O)([C@@]1([H])OC([H])(NC2=CC=CC=C2C(O)=O)[C@]([H])(O)[C@]1([H])O)P(O)(O)=O

InChI Identifier

InChI=1S/C12H16NO9P/c14-7-8(15)10(22-9(7)12(18)23(19,20)21)13-6-4-2-1-3-5(6)11(16)17/h1-4,7-10,12-15,18H,(H,16,17)(H2,19,20,21)/t7-,8+,9-,10?,12?/m0/s1

InChI Key

XUNHMFBIFPPJDL-NAORZKMKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Benzoic acid
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Secondary aliphatic/aromatic amine
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous amide
Tetrahydrofuran
Organophosphonic acid derivative
Organophosphonic acid
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-diol
Oxacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.28 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.25	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	176.78 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.62 m³·mol⁻¹	ChemAxon
Polarizability	30.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_23) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uyi-0819000000-95763a6f1989f32a6dfc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9433000000-4e0c9f04cee4b88d0d04	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fe0-2900000000-e8ee92a0ccd03173d26e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-2914000000-4ff300d6805ac0d243b3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f8i-9875000000-1c37f28497b620c1a45b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005l-8900000000-9b8b58fda98d39398bd4	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007263	2-Aminobenzoic acid	Pyrophosphate	Not Available	Anthranilate phosphoribosyltransferase	VMH	30371894
MMDBr0013038	diphosphate	Phosphoribosyl pyrophosphate	Tryptophan biosynthesis protein TrpCD	Transfer of a ribosyl group	RHEA	34755880
MMDBr0013039	Phosphoribosyl pyrophosphate	diphosphate	Anthranilate phosphoribosyltransferase	Transfer of a ribosyl group	RHEA	34755880
MMDBr0014114	N-(5-Phospho-D-ribosyl)anthranilate	1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate	Phosphoribosyl isomerase A	Isomerization	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	457	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool; Cattle ; River trout ; Turkey ; Sheep ; Lion ; Chicken ; Human subgingival plaque	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	307	Pig ; Human feces; Human ; Human stool; Human subgingival plaque; Human supragingival plaque; Catfish ; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	137	Human feces; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	86	Human feces; Human ; Human stool; Human saliva; Human gastric fluid; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Archaea	Euryarchaeota	6		Metabolic reconstruction
Bacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	35		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	16		Metabolic reconstruction
Bacteria	Aquificae	3
Bacteria/NULL	Proteobacteria	3	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool; Cattle ; River trout ; Turkey ; Sheep ; Lion ; Chicken ; Human subgingival plaque	Unknown; Metabolic reconstruction
Archaea/Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria	Chloroflexi	9
Bacteria	Chlorobi	11
Bacteria	Chlamydiae	7	Cat ; Human
Bacteria	Deinococcus-thermus	5
Bacteria	Dictyoglomi	2
Bacteria	Elusimicrobia	1
Bacteria	Cyanobacteria	32	Human
Bacteria	Acidobacteria	2
Bacteria	Spirochaetes	4	Human
Bacteria	Thermotogae	5
Eukaryota/Fungi	Ascomycota	17	Human feces
Bacteria	nah	1
Bacteria	Nitrospirae	1
Eukaryota/Fungi	Basidiomycota	4
Eukaryota/Fungi	Mucoromycota	1	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57509575

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N-(5-Phospho-D-ribosyl)anthranilate (MMDBc0030080)

MOL for #<Metabolite:0x000055d24b218f18>

3D MOL for #<Metabolite:0x000055d24b218f18>

3D SDF for #<Metabolite:0x000055d24b218f18>

3D-SDF for #<Metabolite:0x000055d24b218f18>

PDB for #<Metabolite:0x000055d24b218f18>

3D PDB for #<Metabolite:0x000055d24b218f18>

SMILES for #<Metabolite:0x000055d24b218f18>

INCHI for #<Metabolite:0x000055d24b218f18>

Structure for #<Metabolite:0x000055d24b218f18>

3D Structure for #<Metabolite:0x000055d24b218f18>