MiMeDB: Showing metabocard for 3-hydroxy-2,4-pentanedione 5-phosphate (MMDBc0032154)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:04:39 UTC

Update Date

2022-08-31 18:30:56 UTC

Metabolite ID

MMDBc0032154

Metabolite Identification

Common Name

3-hydroxy-2,4-pentanedione 5-phosphate

Description

3-Hydroxy-2,4-pentanedione 5-phosphate is an intermediate in autoinducer AI-2 degradation pathway in E.coli. It is a substrate for the enzyme 3-hydroxy-2,4-pentadione 5-phosphate thiolase which catalyzes the reaction 3-hydroxy-5-phosphonooxypentane-2,4-dione + coenzyme A -> glycerone phosphate + acetyl-CoA. It is also a product for enzyme phospho-AI-2 isomerase which catalyzes reaction (4S)-4-hydroxy-5-phosphonooxypentane-2,3-dione -> 3-hydroxy-5-phosphonooxypentane-2,4-dione (BioCyc compound: CPD0-2467).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 04051518372D          

 13 12  0  0  0  0            999 V2000
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -3.1598    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  2  0  0  0  0
  3 12  1  0  0  0  0
  2 13  2  0  0  0  0
M  CHG  2   8  -1  10  -1
M  END
> <DATABASE_ID>
MMDBc0032154

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C(O)C(=O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2

> <INCHI_KEY>
AKHNGSPNHAFBII-UHFFFAOYSA-L

> <FORMULA>
C5H7O7P

> <MOLECULAR_WEIGHT>
210.079

> <EXACT_MASS>
209.994036723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.873474087151559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.3278387609999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.198682453531147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.168833338809005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293448279014773

> <JCHEM_POLAR_SURFACE_AREA>
126.79000000000002

> <JCHEM_REFRACTIVITY>
37.75990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.540  -5.335   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0       2.310  -6.668   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0       3.080  -8.002   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.976  -7.438   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.644  -5.898   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
3-Hydroxy-2,4-pentanedione 5-phosphoric acid	Generator

Molecular Formula

C₅H₇O₇P

Average Mass

210.079

Monoisotopic Mass

209.994036723

IUPAC Name

3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

Traditional Name

3-hydroxy-1-(phosphonatooxy)pentane-2,4-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C(O)C(=O)COP([O-])([O-])=O

InChI Identifier

InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2

InChI Key

AKHNGSPNHAFBII-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Glycerone phosphates

Alternative Parents

Substituents

Glycerone phosphate
1,3-diketone
Alkyl phosphate
1,3-dicarbonyl compound
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:84359 )
a small molecule (CPD0-2467 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	43.9 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-1.3	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.76 m³·mol⁻¹	ChemAxon
Polarizability	15.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-5f92fd5a4a8b5d370138	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-2490000000-6dad826f50ba8c48b41d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9700000000-85740365bec48464bc55	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-7190000000-86727735b590c0f298f9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9240000000-2bbf4b2cf9e3505bc90f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ai-9000000000-f23f45094a35c4ce70ed	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	245.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	87.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	198.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	413.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	303.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	319.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	1184.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	105.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	781.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	214.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	199.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	182.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	73.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	298.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	585.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	57.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	252.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	950.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	651.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_1	CC(=O)C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard non polar	2025-10-24	1606.1
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_2	CC(O[Si](C)(C)C)=C(O)C(=O)COP(=O)([O-])[O-]	standard non polar	2025-10-24	1576.91
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_3	CC(=O)C(O)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	2021.39
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_4	CC(=O)C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1833.89
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_5	C=C(O[Si](C)(C)C)C(O)C(=O)COP(=O)([O-])[O-]	standard non polar	2025-10-24	2157.46
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_6	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard non polar	2025-10-24	1492.33
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_7	CC(=O)C(O[Si](C)(C)C)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1939.33
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_8	CC(=O)C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	2360.89
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_9	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard non polar	2025-10-24	1668.45
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_10	CC(O[Si](C)(C)C)=C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	2140.21
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_11	C=C(O[Si](C)(C)C)C(O)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1944.55
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_12	C=C(O[Si](C)(C)C)C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1667.34
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_13	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1974.6
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_14	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	2389.04
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_15	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard non polar	2025-10-24	1772.28
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_1	CC(=O)C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard polar	2025-10-24	1971.65
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_2	CC(O[Si](C)(C)C)=C(O)C(=O)COP(=O)([O-])[O-]	standard polar	2025-10-24	1694.57
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_3	CC(=O)C(O)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2474.05
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_4	CC(=O)C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	1709.04
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_5	C=C(O[Si](C)(C)C)C(O)C(=O)COP(=O)([O-])[O-]	standard polar	2025-10-24	2140.08
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_6	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard polar	2025-10-24	2439.05
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_7	CC(=O)C(O[Si](C)(C)C)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2547.45
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_8	CC(=O)C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2398.31
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_9	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)COP(=O)([O-])[O-]	standard polar	2025-10-24	1321.99
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_10	CC(O[Si](C)(C)C)=C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2401.78
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_11	C=C(O[Si](C)(C)C)C(O)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	1956.81
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_12	C=C(O[Si](C)(C)C)C(O)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	1130.77
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_13	CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2807.12
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_14	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2336.61
Gas Chromatography	3-hydroxy-2,4-pentanedione 5-phosphate_TMS_15	C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=COP(=O)([O-])[O-])O[Si](C)(C)C	standard polar	2025-10-24	2820.55

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Quorum sensing - Autoinducer-2 Biofilm Regulation		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Bacillus amyloliquefaciens Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Streptomyces avermitilis MA-4680 Alistipes finegoldii DSM 17242 Bacillus cereus AH187 (F4810/72) Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Blautia hansenii DSM 20583 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Dysgonomonas gadei ATCC BAA-286 Enterococcus faecalis Enterococcus hirae ATCC 9790 Lactobacillus paracasei Lactobacillus reuteri Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Prevotella ruminicola 23 lactobacillus crispatus lactobacillus jensenii lactobacillus vaginalis Spirochaeta thermophila Burkholderia cepacia Pseudomonas fluorescens Pseudomonas putida Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Bacteroides uniformis Fusobacterium ulcerans Desulfovibrio salexigens Desulfovibrio piger Deinococcus radiodurans Streptococcus sanguinis Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Weissella confusa Lactobacillus delbrueckii Lactobacillus plantarum Lactobacillus gasseri Lactobacillus sakei Lactobacillus amylovorus Listeria monocytogenes Actinomyces viscosus Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Desulfobacterium autotrophicum Thermotoga neapolitana Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Acidothermus cellulolyticus Enterococcus avium Lactobacillus johnsonii Enterococcus casseliflavus Actinosynnema mirum Enterococcus cecorum Blautia hydrogenotrophica Acidimicrobium ferrooxidans Burkholderia vietnamiensis Enterobacter cancerogenus Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Burkholderia cenocepacia Citrobacter youngae Leuconostoc kimchii Lactobacillus iners Burkholderia ambifaria Prevotella copri Ilyobacter polytropus Anaerotruncus colihominis Desulfovibrio magneticus Escherichia albertii Subdoligranulum variabile Lactobacillus antri Lactobacillus ultunensis Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Streptococcus gallolyticus Bacteroides intestinalis Bacteroides salanitronis Actinomyces oris Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Blautia hansenii Clostridium beijerinckii Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Klebsiella variicola Lactobacillus rhamnosus Lactococcus lactis Odoribacter splanchnicus Parabacteroides goldsteinii Streptococcus parasanguinis Granulicatella adiacens Achromobacter xylosoxidans A8 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bradyrhizobium japonicum USDA 110 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Cronobacter sakazakii ATCC BAA-894 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Lactobacillus plantarum WCFS1 Lactobacillus johnsonii NCC 533 Lactobacillus salivarius UCC118 Lactobacillus acidophilus NCFM Lactobacillus sakei subsp. sakei 23K Lactobacillus brevis ATCC 367 Lactobacillus casei ATCC 334 Lactobacillus reuteri DSM 20016 Lactobacillus amylovorus GRL 1112 Lactobacillus reuteri SD2112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Escherichia coli 042 Edwardsiella tarda FL6-60 Pediococcus pentosaceus ATCC 25745 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus aureus subsp. aureus NCTC 8325 Streptococcus sanguinis SK36 Streptococcus equi subsp. equi 4047 Streptococcus oralis Uo5 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. D20 Butyricimonas virosa Odoribacter laneus YIT 12061 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Alistipes indistinctus YIT 12060 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides dorei DSM 17855 Spirosoma linguale Chlorobium limicola Cetobacterium somerae ATCC BAA-474 Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Alcaligenes faecalis Burkholderia cepacia GG4 Parasutterella excrementihominis YIT 11859 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus sputorum Vibrio parahaemolyticus Leptospira interrogans Actinomyces viscosus C505 Trueperella pyogenes Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Scardovia inopinata F0304 Gordonia terrae C-6 Microbacterium oleivorans Cellulosimicrobium cellulans Propionibacterium Streptomyces avermitilis Thermomonospora curvata Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Paenibacillus lactis 154 Granulicatella adiacens ATCC 49175 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus iners DSM 13335 Lactobacillus ultunensis DSM 16047 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Lactobacillus mucosae LM1 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Lactobacillus coryniformis subsp. coryniformis CECT 5711 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Leuconostoc mesenteroides subsp. cremoris ATCC 19254 Weissella cibaria Lactococcus garvieae Streptococcus australis ATCC 700641 Streptococcus equi subsp. zooepidemicus MGCS10565 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium sartagoforme AAU1 Blautia hydrogenotrophica DSM 10507 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 Anaerotruncus colihominis DSM 17241 Pseudoflavonifractor capillosus ATCC 29799 Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 Solobacterium moorei F0204 Phascolarctobacterium succinatutens YIT 12067 Streptomyces coelicolor A3(2) Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Clostridioides difficile 630 Clostridioides difficile NAP08 Bacillus cytotoxicus NVH 391-98 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Butyrivibrio proteoclasticus B316 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium tetani E88 Clostridium cellulolyticum H10 Corynebacterium glutamicum R Deinococcus radiodurans R1 Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Frankia sp. EuI1c Gordonia bronchialis DSM 43247 Kineococcus radiotolerans SRS30216 Lactobacillus johnsonii FI9785 Lactobacillus crispatus ST1 Leuconostoc kimchii IMSNU 11154 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Meiothermus ruber DSM 1279 Mycobacterium sp. Spyr1 Nakamurella multipartita DSM 44233 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Dictyoglomus turgidum DSM 6724 Thermobaculum terrenum ATCC BAA-798 Oenococcus oeni PSU-1 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Sanguibacter keddieii DSM 10542 Stackebrandtia nassauensis DSM 44728 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Xylanimonas cellulosilytica DSM 15894 Paraburkholderia graminis C4D1M Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Leuconostoc mesenteroides subsp. cremoris Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidobacterium capsulatum ATCC 51196 Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Anabaena variabilis ATCC 29413 Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella avium 197N Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Candidatus Koribacter versatilis Ellin345 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Cellulophaga algicola DSM 14237 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chlorobium limicola DSM 245 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Deinococcus deserti VCD115 Desulfobacterium autotrophicum HRM2 Desulfococcus oleovorans Hxd3 Desulfomicrobium baculatum DSM 4028 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Ferrimonas balearica DSM 9799 Gramella forsetii KT0803 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Heliobacterium modesticaldum Ice1 Hydrogenobacter thermophilus TK-6 Hyphomonas neptunium ATCC 15444 Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Leifsonia xyli subsp. xyli str. CTCB07 Leptothrix cholodnii SP-6 Maricaulis maris MCS10 Marinomonas posidonica IVIA-Po-181 Methylobacterium nodulans ORS 2060 Natrialba magadii ATCC 43099 Nitrosomonas eutropha C91 Nostoc punctiforme PCC 73102 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Xanthomonas axonopodis pv. citri str. 306 Leptospira interrogans serovar Lai str. 56601 Chromobacterium violaceum ATCC 12472 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Alteromonas macleodii str. 'Deep ecotype' Gemmatimonas aurantiaca T-27 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Chlorobium luteolum DSM 273 Petrotoga mobilis SJ95 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Planctomyces limnophilus DSM 3776 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodospirillum centenum SW Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Salinibacter ruber DSM 13855 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella pealeana ATCC 700345 Shewanella halifaxensis HAW-EB4 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Spirochaeta thermophila DSM 6192 Sulfurihydrogenibium azorense Az-Fu1 Synechococcus sp. CC9311 Thermocrinis albus DSM 14484 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thermotoga neapolitana DSM 4359 Variovorax paradoxus EPS Vibrio vulnificus CMCP6 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Zunongwangia profunda SM-A87 Zymomonas mobilis subsp. pomaceae ATCC 29192 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018413	(4S)-4-hydroxy-2,3-pentanedione 5-phosphate	3-hydroxy-2,4-pentanedione 5-phosphate	(4S)-4-hydroxy-5-phosphonooxypentane-2,3-dione isomerase	Isomerization	PathBank	31602464
MMDBr0018414	3-hydroxy-2,4-pentanedione 5-phosphate	Dihydroxyacetone phosphate	3-hydroxy-5-phosphonooxypentane-2,4-dione thiolase	Carbon‚Äìcarbon-bond formation	PathBank	31602464

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/Eubacteria	Proteobacteria	25	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown
Bacteria	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

CPD0-2467

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54758622

PDB ID

Not Available

ChEBI ID

84359

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 3-hydroxy-2,4-pentanedione 5-phosphate (MMDBc0032154)

MOL for #<Metabolite:0x00007f9ab9e36da8>

3D MOL for #<Metabolite:0x00007f9ab9e36da8>

3D SDF for #<Metabolite:0x00007f9ab9e36da8>

3D-SDF for #<Metabolite:0x00007f9ab9e36da8>

PDB for #<Metabolite:0x00007f9ab9e36da8>

3D PDB for #<Metabolite:0x00007f9ab9e36da8>

SMILES for #<Metabolite:0x00007f9ab9e36da8>

INCHI for #<Metabolite:0x00007f9ab9e36da8>

Structure for #<Metabolite:0x00007f9ab9e36da8>

3D Structure for #<Metabolite:0x00007f9ab9e36da8>