Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:11 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240730

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Malonylglycine

Description

Malonylglycine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Malonylglycine.

Structure

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


  Mrv1652311012019422D          

 15 14  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240730

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)CC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
UIDDUAFEZLMYMF-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O6

> <MOLECULAR_WEIGHT>
218.165

> <EXACT_MASS>
218.05388605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.79457620022501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(carboxymethyl)carbamoyl]acetamido}acetic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.5416837476666663

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.797623960519218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0112730356995994

> <JCHEM_PKA_STRONGEST_BASIC>
-5.368247217395824

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
44.5948

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(carboxymethylcarbamoyl)acetamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.907   5.335   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.240   3.795   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      17.242   5.335   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₀N₂O₆

Average Molecular Weight

218.165

Monoisotopic Molecular Weight

218.05388605

IUPAC Name

2-{2-[(carboxymethyl)carbamoyl]acetamido}acetic acid

Traditional Name

[2-(carboxymethylcarbamoyl)acetamido]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)CC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C7H10N2O6/c10-4(8-2-6(12)13)1-5(11)9-3-7(14)15/h1-3H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15)

InChI Key

UIDDUAFEZLMYMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240730)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-1.4	ALOGPS
logP	-2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.59 m³·mol⁻¹	ChemAxon
Polarizability	18.79 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.142	30932474
DeepCCS	[M-H]-	137.789	30932474
DeepCCS	[M-2H]-	174.914	30932474
DeepCCS	[M+Na]+	150.452	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Malonylglycine	OC(=O)CNC(=O)CC(=O)NCC(O)=O	3325.6	Standard polar	33892256
Malonylglycine	OC(=O)CNC(=O)CC(=O)NCC(O)=O	1702.4	Standard non polar	33892256
Malonylglycine	OC(=O)CNC(=O)CC(=O)NCC(O)=O	2339.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Malonylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O	2044.2	Semi standard non polar	33892256
Malonylglycine,1TMS,isomer #2	C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O	2079.0	Semi standard non polar	33892256
Malonylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C	2187.2	Semi standard non polar	33892256
Malonylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C	2148.6	Semi standard non polar	33892256
Malonylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C	2142.0	Semi standard non polar	33892256
Malonylglycine,2TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C	2070.2	Semi standard non polar	33892256
Malonylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2197.0	Semi standard non polar	33892256
Malonylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2214.7	Standard non polar	33892256
Malonylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2723.7	Standard polar	33892256
Malonylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2109.9	Semi standard non polar	33892256
Malonylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2308.5	Standard non polar	33892256
Malonylglycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C)[Si](C)(C)C	2753.6	Standard polar	33892256
Malonylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2168.8	Semi standard non polar	33892256
Malonylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.5	Standard non polar	33892256
Malonylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2438.0	Standard polar	33892256
Malonylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O	2328.2	Semi standard non polar	33892256
Malonylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)NCC(=O)O	2333.1	Semi standard non polar	33892256
Malonylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2661.8	Semi standard non polar	33892256
Malonylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2618.5	Semi standard non polar	33892256
Malonylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2608.3	Semi standard non polar	33892256
Malonylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2572.2	Semi standard non polar	33892256
Malonylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.2	Semi standard non polar	33892256
Malonylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2784.4	Standard non polar	33892256
Malonylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2932.7	Standard polar	33892256
Malonylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2796.7	Semi standard non polar	33892256
Malonylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.9	Standard non polar	33892256
Malonylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.0	Standard polar	33892256
Malonylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3011.3	Semi standard non polar	33892256
Malonylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.0	Standard non polar	33892256
Malonylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)CC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2861.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Malonylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Malonylglycine 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 - Malonylglycine 10V, Negative-QTOF	splash10-01b9-5950000000-f578c606418079efde8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malonylglycine 20V, Negative-QTOF	splash10-00di-9300000000-2e55ec59177e3d1ed55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malonylglycine 40V, Negative-QTOF	splash10-00di-9000000000-573d4ec0161c11398bef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malonylglycine 10V, Positive-QTOF	splash10-002f-5900000000-15f68e6ab46284dad849	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malonylglycine 20V, Positive-QTOF	splash10-004i-9500000000-7f72bfbdbf78736f7d7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Malonylglycine 40V, Positive-QTOF	splash10-00di-9000000000-cfb94cf34ed06b17f691	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

19588858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15909779

PDB ID

Not Available

ChEBI ID

Not Available

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

Showing metabocard for Malonylglycine (HMDB0240730)

MOL for HMDB0240730 (Malonylglycine)

3D MOL for HMDB0240730 (Malonylglycine)

3D SDF for HMDB0240730 (Malonylglycine)

3D-SDF for HMDB0240730 (Malonylglycine)

PDB for HMDB0240730 (Malonylglycine)

3D PDB for HMDB0240730 (Malonylglycine)

SMILES for HMDB0240730 (Malonylglycine)

INCHI for HMDB0240730 (Malonylglycine)

Structure for HMDB0240730 (Malonylglycine)

3D Structure for HMDB0240730 (Malonylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra