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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:02:52 UTC

Update Date

2022-09-22 18:34:22 UTC

HMDB ID

HMDB0028885

Secondary Accession Numbers

HMDB28885

Metabolite Identification

Common Name

Histidylglycine

Description

Histidylglycine, also known as L-his-gly or HG, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Histidylglycine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make histidylglycine a potential biomarker for the consumption of these foods. Histidylglycine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Histidylglycine.

Structure

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


  Mrv1652304062013482D          

 15 15  0  0  0  0            999 V2000
 9998.880610000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9999.7892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.309310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0248 9999.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.742510000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4560 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.171610000.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4560 9998.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.309310001.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5954 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.494910000.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8275 9999.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0824 9999.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9074 9999.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1623 9999.7986    0.0000 C   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
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  2  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
  6  8  2  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028885

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
LYCVKHSJGDMDLM-LURJTMIESA-N

> <FORMULA>
C8H12N4O3

> <MOLECULAR_WEIGHT>
212.209

> <EXACT_MASS>
212.090940262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48311473058861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-4.323047599108437

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03598735314359

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337815688487405

> <JCHEM_PKA_STRONGEST_BASIC>
7.838827628859556

> <JCHEM_POLAR_SURFACE_AREA>
121.1

> <JCHEM_REFRACTIVITY>
50.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8664.5778667.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8665.9118666.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2448667.042   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8668.5808666.273   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8669.9198667.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.2518666.273   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8672.5878667.042   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.2518664.732   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8667.2448668.582   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8665.9118664.732   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0    8661.9908667.196   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8660.7458666.291   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8661.2208664.826   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8662.7608664.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.2368666.291   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11   12   15                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   11    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0028885
HETATM    1  N1  UNL     1      -1.260   0.461   1.974  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.350   0.026   0.953  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.966   0.395  -0.391  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.270  -0.311  -0.481  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.159  -0.245  -1.558  1.00  0.00           C  
HETATM    6  N2  UNL     1      -4.211  -1.018  -1.256  1.00  0.00           N  
HETATM    7  C5  UNL     1      -4.032  -1.568  -0.045  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.863  -1.133   0.405  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.006   0.553   1.113  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.252   1.306   2.082  1.00  0.00           O  
HETATM   11  N4  UNL     1       2.035   0.223   0.189  1.00  0.00           N  
HETATM   12  C7  UNL     1       3.379   0.727   0.321  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.215   0.207  -0.790  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.736  -0.554  -1.670  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.552   0.602  -0.811  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.610  -0.308   2.576  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.969   1.310   2.478  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.331  -1.086   0.979  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.112   1.486  -0.435  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.275   0.061  -1.201  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.995   0.336  -2.458  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.057  -1.187  -1.850  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.691  -2.233   0.480  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.813  -0.400  -0.606  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.394   1.853   0.316  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.769   0.424   1.312  1.00  0.00           H  
HETATM   27  H12 UNL     1       6.001   0.995  -1.626  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    9   18
CONECT    3    4   19   20
CONECT    4    5    5    8
CONECT    5    6   21
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    9   10   10   11
CONECT   11   12   24
CONECT   12   13   25   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
HG	ChEBI
Histidinyl-glycine	ChEBI
L-His-gly	ChEBI
H-g Dipeptide	HMDB
HG Dipeptide	HMDB
His-gly	HMDB
Histidine glycine dipeptide	HMDB
Histidine-glycine dipeptide	HMDB
Histidinylglycine	HMDB
Histidyl-glycine	HMDB
L-Histidinylglycine	HMDB
L-Histidylglycine	HMDB
N-(L-Histidyl)glycine	HMDB
N-Histidinylglycine	HMDB
N-Histidylglycine	HMDB
N-L-Histidinylglycine	HMDB
N-L-Histidylglycine	HMDB
Histidylglycine	ChEBI

Chemical Formula

C₈H₁₂N₄O₃

Average Molecular Weight

212.209

Monoisotopic Molecular Weight

212.090940262

IUPAC Name

2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid

Traditional Name

[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid

CAS Registry Number

2578-58-7

SMILES

N[C@@H](CC1=CNC=N1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1

InChI Key

LYCVKHSJGDMDLM-LURJTMIESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Aralkylamine
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73930 )

Ontology

Not Available

Feces (PMID: 25037050)

Source

Endogenous

Endogenous (HMDB: HMDB0028885)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	-4.58	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.58 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.3 m³·mol⁻¹	ChemAxon
Polarizability	20.48 Å³	ChemAxon
Number of Rings	1	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]+	145.297	30932474
DeepCCS	[M-H]-	142.901	30932474
DeepCCS	[M-2H]-	176.466	30932474
DeepCCS	[M+Na]+	151.295	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.51 minutes	32390414
Predicted by Siyang on May 30, 2022	8.8582 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	414.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	367.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	39.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	225.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	987.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	537.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	42.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	627.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	697.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	703.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	376.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Histidylglycine	N[C@@H](CC1=CNC=N1)C(=O)NCC(O)=O	3168.1	Standard polar	33892256
Histidylglycine	N[C@@H](CC1=CNC=N1)C(=O)NCC(O)=O	2009.7	Standard non polar	33892256
Histidylglycine	N[C@@H](CC1=CNC=N1)C(=O)NCC(O)=O	2524.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Histidylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=C[NH]C=N1	2294.0	Semi standard non polar	33892256
Histidylglycine,1TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O	2354.5	Semi standard non polar	33892256
Histidylglycine,1TMS,isomer #3	C[Si](C)(C)N1C=NC(C[C@H](N)C(=O)NCC(=O)O)=C1	2420.0	Semi standard non polar	33892256
Histidylglycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=C[NH]C=N1	2241.0	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O[Si](C)(C)C	2365.6	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O[Si](C)(C)C	2305.5	Standard non polar	33892256
Histidylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2222.2	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C	2261.1	Standard non polar	33892256
Histidylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2433.9	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2198.9	Standard non polar	33892256
Histidylglycine,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O)[Si](C)(C)C	2451.9	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #4	C[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O)[Si](C)(C)C	2360.7	Standard non polar	33892256
Histidylglycine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O	2489.6	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O	2238.9	Standard non polar	33892256
Histidylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C	2302.5	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C	2313.3	Standard non polar	33892256
Histidylglycine,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2374.1	Semi standard non polar	33892256
Histidylglycine,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1	2285.6	Standard non polar	33892256
Histidylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2404.6	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2389.9	Standard non polar	33892256
Histidylglycine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O[Si](C)(C)C	2448.1	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O[Si](C)(C)C	2270.4	Standard non polar	33892256
Histidylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2263.1	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2334.7	Standard non polar	33892256
Histidylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2363.6	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C)C=N1)[Si](C)(C)C	2304.8	Standard non polar	33892256
Histidylglycine,3TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O)[Si](C)(C)C	2603.3	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #5	C[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)NCC(=O)O)[Si](C)(C)C	2381.7	Standard non polar	33892256
Histidylglycine,3TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2392.8	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C	2427.9	Standard non polar	33892256
Histidylglycine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C	2427.5	Semi standard non polar	33892256
Histidylglycine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C	2346.3	Standard non polar	33892256
Histidylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2407.5	Semi standard non polar	33892256
Histidylglycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2433.1	Standard non polar	33892256
Histidylglycine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2548.5	Semi standard non polar	33892256
Histidylglycine,4TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2417.2	Standard non polar	33892256
Histidylglycine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2397.4	Semi standard non polar	33892256
Histidylglycine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C)C=N1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2352.3	Standard non polar	33892256
Histidylglycine,4TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2530.0	Semi standard non polar	33892256
Histidylglycine,4TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C	2486.6	Standard non polar	33892256
Histidylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2552.7	Semi standard non polar	33892256
Histidylglycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CN([Si](C)(C)C)C=N1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2495.8	Standard non polar	33892256
Histidylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=C[NH]C=N1	2536.4	Semi standard non polar	33892256
Histidylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O	2569.9	Semi standard non polar	33892256
Histidylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=NC(C[C@H](N)C(=O)NCC(=O)O)=C1	2695.9	Semi standard non polar	33892256
Histidylglycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=C[NH]C=N1	2486.4	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2802.4	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2716.4	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2696.3	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=C[NH]C=N1)[Si](C)(C)C(C)(C)C	2674.3	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2929.8	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2590.7	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2885.7	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([C@@H](CC1=C[NH]C=N1)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2756.9	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O	2969.4	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O	2638.2	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2751.7	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2708.4	Standard non polar	33892256
Histidylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2892.0	Semi standard non polar	33892256
Histidylglycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1	2646.1	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.6	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.9	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3104.1	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2857.2	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2967.5	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=C[NH]C=N1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.5	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	3054.4	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@@H](N)CC1=CN([Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	2872.8	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3273.8	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2937.0	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.9	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.0	Standard non polar	33892256
Histidylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3117.0	Semi standard non polar	33892256
Histidylglycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2907.2	Standard non polar	33892256
Histidylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3264.9	Semi standard non polar	33892256
Histidylglycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=C[NH]C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.8	Standard non polar	33892256
Histidylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3429.1	Semi standard non polar	33892256
Histidylglycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3138.8	Standard non polar	33892256
Histidylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.9	Semi standard non polar	33892256
Histidylglycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3084.5	Standard non polar	33892256
Histidylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.0	Semi standard non polar	33892256
Histidylglycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.9	Standard non polar	33892256
Histidylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3600.4	Semi standard non polar	33892256
Histidylglycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)[C@H](CC1=CN([Si](C)(C)C(C)(C)C)C=N1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3350.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Histidylglycine 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 - Histidylglycine 10V, Negative-QTOF	splash10-03di-2970000000-ec65f54bfbba33a26331	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglycine 20V, Negative-QTOF	splash10-0nu3-9700000000-0eada8bb8585991019c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglycine 40V, Negative-QTOF	splash10-05tf-9000000000-9a761b28462b6274f08c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglycine 10V, Positive-QTOF	splash10-03di-0960000000-ff3867797e91325ac655	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglycine 20V, Positive-QTOF	splash10-03di-7900000000-fda5969a844dc9cda5dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Histidylglycine 40V, Positive-QTOF	splash10-03ec-9300000000-cb1db708149960776157	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	25037050	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111914

KNApSAcK ID

Not Available

Chemspider ID

91417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101179

PDB ID

Not Available

ChEBI ID

73930

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

Wang P, Wesdemiotis C, Kapota C, Ohanessian G: The sodium ion affinities of simple di-, tri-, and tetrapeptides. J Am Soc Mass Spectrom. 2007 Mar;18(3):541-52. Epub 2006 Dec 8. [PubMed:17157529 ]
Kapota C, Ohanessian G: The low energy tautomers and conformers of the dipeptides HisGly and GlyHis and of their sodium ion complexes in the gas phase. Phys Chem Chem Phys. 2005 Nov 7;7(21):3744-55. Epub 2005 Sep 9. [PubMed:16358024 ]
Wickrama Arachchilage AP, Wang F, Feyer V, Plekan O, Prince KC: Photoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro, and HisGly. J Chem Phys. 2012 Mar 28;136(12):124301. doi: 10.1063/1.3693763. [PubMed:22462851 ]
Tesfai TM, Green BJ, Margerum DW: Decomposition kinetics of Ni(III)-peptide complexes with histidine and histamine as the third residue. Inorg Chem. 2004 Oct 18;43(21):6726-33. [PubMed:15476372 ]
Hanaki A, Odani A: Transport of Cu(II) from an albumin mimic peptide, GlyGlyHisGly, to histidine and penicillamine. J Inorg Biochem. 2007 Oct;101(10):1428-37. Epub 2007 Jun 12. [PubMed:17643491 ]
Burke SK, Xu Y, Margerum DW: Cu(II)Gly2HisGly oxidation by H2O2/ascorbic acid to the CuIII complex and its subsequent decay to alkene peptides. Inorg Chem. 2003 Sep 22;42(19):5807-17. [PubMed:12971748 ]
Green BJ, Tesfai TM, Margerum DW: Nickel(III) oxidation of its glycylglycylhistamine complex. Dalton Trans. 2004 Nov 7;(21):3508-14. Epub 2004 Sep 20. [PubMed:15510270 ]

Showing metabocard for Histidylglycine (HMDB0028885)

MOL for HMDB0028885 (Histidylglycine)

3D MOL for HMDB0028885 (Histidylglycine)

3D SDF for HMDB0028885 (Histidylglycine)

3D-SDF for HMDB0028885 (Histidylglycine)

PDB for HMDB0028885 (Histidylglycine)

3D PDB for HMDB0028885 (Histidylglycine)

SMILES for HMDB0028885 (Histidylglycine)

INCHI for HMDB0028885 (Histidylglycine)

Structure for HMDB0028885 (Histidylglycine)

3D Structure for HMDB0028885 (Histidylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra