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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:11:16 UTC

Update Date

2022-11-23 22:25:18 UTC

HMDB ID

HMDB0253018

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Hydroxyprolylglycine

Description

H-Hyp-gly-OH belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on H-Hyp-gly-OH. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-hydroxyprolylglycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Hydroxyprolylglycine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113112D          

 13 13  0  0  0  0            999 V2000
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.3183    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
  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253018

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CNC(C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)

> <INCHI_KEY>
WFDSWNXTPKLLOT-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.183

> <EXACT_MASS>
188.079706874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.569046455689218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-hydroxypyrrolidin-2-yl)formamido]acetic acid

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-4.822701525007991

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.023931092181492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4786779853530247

> <JCHEM_PKA_STRONGEST_BASIC>
9.116376573538169

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
42.185700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxypyrrolidin-2-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.606   1.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.425   2.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.345   3.955   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.851   3.635   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.346   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.346  -0.206   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.680   2.104   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.013   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.681   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.347   3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.956   2.461   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₂N₂O₄

Average Molecular Weight

188.183

Monoisotopic Molecular Weight

188.079706874

IUPAC Name

2-[(4-hydroxypyrrolidin-2-yl)formamido]acetic acid

Traditional Name

[(4-hydroxypyrrolidin-2-yl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

OC1CNC(C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)

InChI Key

WFDSWNXTPKLLOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Secondary amine
Azacycle
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-3.5	ALOGPS
logP	-4.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.19 m³·mol⁻¹	ChemAxon
Polarizability	17.57 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]+	140.516	30932474
DeepCCS	[M-H]-	136.687	30932474
DeepCCS	[M-2H]-	173.959	30932474
DeepCCS	[M+Na]+	149.498	30932474
AllCCS	[M+H]+	141.0	32859911
AllCCS	[M+H-H2O]+	137.0	32859911
AllCCS	[M+NH4]+	144.7	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	138.8	32859911
AllCCS	[M+Na-2H]-	139.7	32859911
AllCCS	[M+HCOO]-	140.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
H-Hyp-gly-OH	OC1CNC(C1)C(=O)NCC(O)=O	3180.3	Standard polar	33892256
H-Hyp-gly-OH	OC1CNC(C1)C(=O)NCC(O)=O	1717.6	Standard non polar	33892256
H-Hyp-gly-OH	OC1CNC(C1)C(=O)NCC(O)=O	2093.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
H-Hyp-gly-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	1968.6	Semi standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2012.0	Standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1)[Si](C)(C)C	2551.3	Standard polar	33892256
H-Hyp-gly-OH,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	1976.6	Semi standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2016.1	Standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C	2432.8	Standard polar	33892256
H-Hyp-gly-OH,3TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	1999.4	Semi standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2025.2	Standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #3	C[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1	2363.2	Standard polar	33892256
H-Hyp-gly-OH,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	1958.0	Semi standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2016.2	Standard non polar	33892256
H-Hyp-gly-OH,3TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C)[Si](C)(C)C	2410.6	Standard polar	33892256
H-Hyp-gly-OH,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2015.3	Semi standard non polar	33892256
H-Hyp-gly-OH,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2069.9	Standard non polar	33892256
H-Hyp-gly-OH,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C)CN1[Si](C)(C)C)[Si](C)(C)C	2204.0	Standard polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2648.8	Semi standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2617.5	Standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1)[Si](C)(C)C(C)(C)C	2740.3	Standard polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2699.6	Semi standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2622.0	Standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C	2716.0	Standard polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2694.4	Semi standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2630.2	Standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1	2694.0	Standard polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2637.6	Semi standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2641.1	Standard non polar	33892256
H-Hyp-gly-OH,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2716.2	Standard polar	33892256
H-Hyp-gly-OH,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2896.0	Semi standard non polar	33892256
H-Hyp-gly-OH,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.5	Standard non polar	33892256
H-Hyp-gly-OH,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2639.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-9200000000-243c6ce80c7fe6acdcb5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Hydroxyprolylglycine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	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 - L-Hydroxyprolylglycine 10V, Positive-QTOF	splash10-000i-1900000000-f8e299a12d62ea4ac75b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Hydroxyprolylglycine 20V, Positive-QTOF	splash10-00kr-9100000000-d09e4f02e77b896209fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Hydroxyprolylglycine 40V, Positive-QTOF	splash10-01b9-9000000000-ccf6c3ac54f8e039a875	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Hydroxyprolylglycine 10V, Negative-QTOF	splash10-00y0-7900000000-62c73c1f566e43fc6377	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Hydroxyprolylglycine 20V, Negative-QTOF	splash10-00y0-9500000000-683248d7a815538eeda0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Hydroxyprolylglycine 40V, Negative-QTOF	splash10-0600-9000000000-5cdc71c7c722cf3e34cc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

486428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

559549

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for L-Hydroxyprolylglycine (HMDB0253018)

MOL for HMDB0253018 (L-Hydroxyprolylglycine)

3D MOL for HMDB0253018 (L-Hydroxyprolylglycine)

3D SDF for HMDB0253018 (L-Hydroxyprolylglycine)

3D-SDF for HMDB0253018 (L-Hydroxyprolylglycine)

PDB for HMDB0253018 (L-Hydroxyprolylglycine)

3D PDB for HMDB0253018 (L-Hydroxyprolylglycine)

SMILES for HMDB0253018 (L-Hydroxyprolylglycine)

INCHI for HMDB0253018 (L-Hydroxyprolylglycine)

Structure for HMDB0253018 (L-Hydroxyprolylglycine)

3D Structure for HMDB0253018 (L-Hydroxyprolylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra