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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059637

Secondary Accession Numbers

HMDB59637

Metabolite Identification

Common Name

3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate

Description

3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate, also known as hydroxydiiodophenylpyruvic acid, belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 3-(3,5-diiodo-4-hydroxyphenyl)pyruvate is part of the Citrate cycle (TCA cycle), Pyruvate metabolism, Glyoxylate and dicarboxylate metabolism, and Proximal tubule bicarbonate reclamation pathways. 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 10301209522D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059637

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)

> <INCHI_KEY>
TZPLBTUUWSVGCY-UHFFFAOYSA-N

> <FORMULA>
C9H6I2O4

> <MOLECULAR_WEIGHT>
431.9505

> <EXACT_MASS>
431.83554552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.56822209412173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.4545374079999998

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.250108902638561

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5504033861619826

> <JCHEM_PKA_STRONGEST_BASIC>
-6.973780439236589

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
71.41749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-12         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   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   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM   11  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    4    7                                                       
CONECT    4    1    2    3                                                  
CONECT    5    1    8   10                                                  
CONECT    6    2    8   11                                                  
CONECT    7    3    9   12                                                  
CONECT    8    5    6   13                                                  
CONECT    9    7   14   15                                                  
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Diiodo-4-hydroxyphenylpyruvate	ChEBI
beta-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	ChEBI
3,5-Diiodo-4-hydroxyphenylpyruvic acid	Generator
b-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	Generator
b-(3,5-Diiodo-4-hydroxyphenyl)pyruvic acid	Generator
beta-(3,5-Diiodo-4-hydroxyphenyl)pyruvic acid	Generator
Β-(3,5-diiodo-4-hydroxyphenyl)pyruvate	Generator
Β-(3,5-diiodo-4-hydroxyphenyl)pyruvic acid	Generator
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvic acid	Generator
(3,5-Diiodo-4-hydroxyphenyl)pyruvate	HMDB
Hydroxydiiodophenylpyruvic acid	HMDB
3-(3,5-diiodo-4-Hydroxyphenyl)pyruvate	ChEBI

Chemical Formula

C₉H₆I₂O₄

Average Molecular Weight

431.9505

Monoisotopic Molecular Weight

431.83554552

IUPAC Name

3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid

Traditional Name

3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1

InChI Identifier

InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)

InChI Key

TZPLBTUUWSVGCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Phenylpyruvate
3-phenylpropanoic-acid
2-halophenol
2-iodophenol
Phenol
Halobenzene
Iodobenzene
Alpha-keto acid
Aryl halide
Aryl iodide
Keto acid
Alpha-hydroxy ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organohalogen compound
Organoiodide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:17131 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059637)

Source

Exogenous

Exogenous (HMDB: HMDB0059637)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.42 m³·mol⁻¹	ChemAxon
Polarizability	27.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.866	30932474
DeepCCS	[M-H]-	169.508	30932474
DeepCCS	[M-2H]-	202.395	30932474
DeepCCS	[M+Na]+	177.959	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	164.5	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1	3803.0	Standard polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1	2363.0	Standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1	2386.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1	2394.4	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TMS,isomer #2	C[Si](C)(C)OC1=C(I)C=C(CC(=O)C(=O)O)C=C1I	2406.0	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TMS,isomer #3	C[Si](C)(C)OC(=CC1=CC(I)=C(O)C(I)=C1)C(=O)O	2506.6	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(=O)CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1	2466.0	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O)C(I)=C1)O[Si](C)(C)C	2496.2	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TMS,isomer #3	C[Si](C)(C)OC(=CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)C(=O)O	2545.9	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)O[Si](C)(C)C	2572.8	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)O[Si](C)(C)C	2350.7	Standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1	2647.0	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(I)C=C(CC(=O)C(=O)O)C=C1I	2682.0	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC1=CC(I)=C(O)C(I)=C1)C(=O)O	2769.4	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1	2967.1	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O)C(I)=C1)O[Si](C)(C)C(C)(C)C	2993.9	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)C(=O)O	3062.3	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)O[Si](C)(C)C(C)(C)C	3305.0	Semi standard non polar	33892256
3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)O[Si](C)(C)C(C)(C)C	3025.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1009000000-478925321aeaed981ee0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate GC-MS (2 TMS) - 70eV, Positive	splash10-05ai-3100910000-45a5de75d45564776a0b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 10V, Negative-QTOF	splash10-001i-1002900000-c80adf27818b330ae3d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 20V, Negative-QTOF	splash10-06sr-1009500000-7011599ded17b2ee58e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 40V, Negative-QTOF	splash10-0a59-1049000000-905953b28ebe8ab1e838	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 10V, Negative-QTOF	splash10-001i-0102900000-da2908eb654c0930daf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 20V, Negative-QTOF	splash10-056r-2913300000-9a83b19f224f6caaa581	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 40V, Negative-QTOF	splash10-004i-0900000000-0dba40d354fa6a5575e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 10V, Positive-QTOF	splash10-08gr-0006900000-5bc80087ce697bb07e5b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 20V, Positive-QTOF	splash10-0bti-0009300000-ef1eb19698da1f99209f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 40V, Positive-QTOF	splash10-0560-0019000000-5244a9c5f5f915de85ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 10V, Positive-QTOF	splash10-001i-0005900000-fc31efd7e4281f0a4e1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 20V, Positive-QTOF	splash10-0a4r-0019400000-67e5718962c9c355cd8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate 40V, Positive-QTOF	splash10-0a59-0269000000-ec2c3367bbb17d2e3ecc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

C01244

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

192726

PDB ID

Not Available

ChEBI ID

17131

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Malate dehydrogenase, cytoplasmic

General function:: Involved in oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Specific function:: Not Available
Gene Name:: MDH1
Uniprot ID:: P40925
Molecular weight:: 38627.255

Reactions

3-(3,5-Diiodo-4-hydroxyphenyl)lactate + NAD → 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate + NADH	details

Showing metabocard for 3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate (HMDB0059637)

MOL for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

3D MOL for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

3D SDF for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

3D-SDF for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

PDB for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

3D PDB for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

SMILES for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

INCHI for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

Structure for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

3D Structure for HMDB0059637 (3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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