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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:06 UTC

Update Date

2021-09-14 15:41:42 UTC

HMDB ID

HMDB0028688

Secondary Accession Numbers

HMDB28688

Metabolite Identification

Common Name

Alanylhydroxyproline

Description

Alanylhydroxyproline, also known as a-HP dipeptide or ala-hpro, 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. Alanylhydroxyproline 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 alanylhydroxyproline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alanylhydroxyproline.

Structure

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


  Mrv1652304062013192D          

 14 14  0  0  0  0            999 V2000
10002.1009 9999.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8128 9999.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.100910000.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8095 9997.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7175 9999.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0502 9999.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3051 9998.4306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1301 9998.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3850 9999.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.717510000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110000.9377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.432010000.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.288610000.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003110001.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  4  1  1  0  0  0
  9  1  1  6  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028688

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/t4-,5+,6-/m0/s1

> <INCHI_KEY>
KYHSUPXEBSYFGK-JKUQZMGJSA-N

> <FORMULA>
C8H14N2O4

> <MOLECULAR_WEIGHT>
202.21

> <EXACT_MASS>
202.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44511387510915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-4.254649156777867

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826416046425404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5241375181472985

> <JCHEM_PKA_STRONGEST_BASIC>
8.38142348636167

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
46.801700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidine-2-carboxylic 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    8670.5888665.953   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8671.9178665.183   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8670.5888667.490   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8666.3118662.504   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8668.0068666.107   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8666.7608665.202   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.2368663.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.7768663.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.2528665.202   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.0068667.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.6728668.417   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8669.3408668.417   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8665.3398667.647   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8666.6728669.957   0.000  0.00  0.00           N+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    7                                                            
CONECT    5    6    9   10                                                  
CONECT    6    7    5                                                       
CONECT    7    6    8    4                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5    1                                                  
CONECT   10    5   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0028688
HETATM    1  C1  UNL     1       3.106   0.321   0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.962   0.662  -0.930  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.349   1.860  -0.463  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.089  -0.532  -0.939  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.601  -1.594  -1.363  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.285  -0.529  -0.493  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.085  -1.701  -0.526  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.241  -1.402   0.397  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.406  -2.043   0.037  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.433   0.107   0.144  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.008   0.579   0.016  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.580   0.996   1.379  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.165   1.991   1.868  1.00  0.00           O  
HETATM   14  O4  UNL     1       0.390   0.381   2.128  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.768  -0.405   0.782  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.425   1.243   0.550  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.944  -0.100  -0.548  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.403   0.861  -1.938  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.877   2.351   0.288  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.128   2.472  -1.273  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.546  -1.874  -1.533  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.541  -2.618  -0.188  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.943  -1.558   1.442  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.253  -2.564  -0.773  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.898   0.580   1.005  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.963   0.272  -0.808  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.962   1.449  -0.693  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.271   0.795   2.393  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20
CONECT    4    5    5    6
CONECT    6    7   11
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   25   26
CONECT   11   12   27
CONECT   12   13   13   14
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alanine hydroxyproline dipeptide	HMDB
a-HP Dipeptide	HMDB
AHP dipeptide	HMDB
Ala-hpro	HMDB
Alanine-hydroxyproline dipeptide	HMDB
L-Alanyl-L-hydroxyproline	HMDB
(2S,4R)-1-[(2S)-2-Aminopropanoyl]-4-hydroxypyrrolidine-2-carboxylate	HMDB
Alanylhydroxyproline	HMDB

Chemical Formula

C₈H₁₄N₂O₄

Average Molecular Weight

202.21

Monoisotopic Molecular Weight

202.095356939

IUPAC Name

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Traditional Name

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

CAS Registry Number

76400-25-4

SMILES

C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O

InChI Identifier

InChI=1S/C8H14N2O4/c1-4(9)7(12)10-3-5(11)2-6(10)8(13)14/h4-6,11H,2-3,9H2,1H3,(H,13,14)/t4-,5+,6-/m0/s1

InChI Key

KYHSUPXEBSYFGK-JKUQZMGJSA-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
Proline or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	-4.25	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	190 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.3	ChemAxon
logS	-0.03	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	19.45 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]+	149.294	30932474
DeepCCS	[M-H]-	146.899	30932474
DeepCCS	[M-2H]-	179.937	30932474
DeepCCS	[M+Na]+	155.217	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylhydroxyproline	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	2874.9	Standard polar	33892256
Alanylhydroxyproline	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	1873.8	Standard non polar	33892256
Alanylhydroxyproline	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(O)=O	1994.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylhydroxyproline,1TMS,isomer #1	C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	1918.3	Semi standard non polar	33892256
Alanylhydroxyproline,1TMS,isomer #2	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	1838.7	Semi standard non polar	33892256
Alanylhydroxyproline,1TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	1924.7	Semi standard non polar	33892256
Alanylhydroxyproline,2TMS,isomer #1	C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	1895.9	Semi standard non polar	33892256
Alanylhydroxyproline,2TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O	1940.4	Semi standard non polar	33892256
Alanylhydroxyproline,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C	1922.4	Semi standard non polar	33892256
Alanylhydroxyproline,2TMS,isomer #4	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2031.1	Semi standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	1941.8	Semi standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2021.3	Standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C	2374.4	Standard polar	33892256
Alanylhydroxyproline,3TMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2081.7	Semi standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2102.1	Standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2552.0	Standard polar	33892256
Alanylhydroxyproline,3TMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2043.3	Semi standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2061.2	Standard non polar	33892256
Alanylhydroxyproline,3TMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2422.9	Standard polar	33892256
Alanylhydroxyproline,4TMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.2	Semi standard non polar	33892256
Alanylhydroxyproline,4TMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2151.1	Standard non polar	33892256
Alanylhydroxyproline,4TMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2227.0	Standard polar	33892256
Alanylhydroxyproline,1TBDMS,isomer #1	C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2143.3	Semi standard non polar	33892256
Alanylhydroxyproline,1TBDMS,isomer #2	C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2088.5	Semi standard non polar	33892256
Alanylhydroxyproline,1TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	2161.9	Semi standard non polar	33892256
Alanylhydroxyproline,2TBDMS,isomer #1	C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2360.8	Semi standard non polar	33892256
Alanylhydroxyproline,2TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O	2417.3	Semi standard non polar	33892256
Alanylhydroxyproline,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2374.3	Semi standard non polar	33892256
Alanylhydroxyproline,2TBDMS,isomer #4	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2486.3	Semi standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2634.8	Semi standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2611.3	Standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2680.0	Standard polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2766.2	Semi standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.8	Standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #2	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2759.8	Standard polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.5	Semi standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.8	Standard non polar	33892256
Alanylhydroxyproline,3TBDMS,isomer #3	C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.0	Standard polar	33892256
Alanylhydroxyproline,4TBDMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.2	Semi standard non polar	33892256
Alanylhydroxyproline,4TBDMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2888.5	Standard non polar	33892256
Alanylhydroxyproline,4TBDMS,isomer #1	C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2639.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylhydroxyproline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylhydroxyproline 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 - Alanylhydroxyproline 10V, Positive-QTOF	splash10-0udi-0890000000-9022a72c4b3f6be0b91b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhydroxyproline 20V, Positive-QTOF	splash10-03di-2910000000-3a948a819a734b5b637d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhydroxyproline 40V, Positive-QTOF	splash10-01p6-9100000000-0667be4c57bca29a9c98	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhydroxyproline 10V, Negative-QTOF	splash10-0w30-1930000000-07a0b7f7ac39559f770f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhydroxyproline 20V, Negative-QTOF	splash10-03di-0900000000-80e1747d1c5a13701a7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylhydroxyproline 40V, Negative-QTOF	splash10-052f-9200000000-a6cda52bffc4bc34024e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

FDB111747

KNApSAcK ID

Not Available

Chemspider ID

43627795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20190533

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 Alanylhydroxyproline (HMDB0028688)

MOL for HMDB0028688 (Alanylhydroxyproline)

3D MOL for HMDB0028688 (Alanylhydroxyproline)

3D SDF for HMDB0028688 (Alanylhydroxyproline)

3D-SDF for HMDB0028688 (Alanylhydroxyproline)

PDB for HMDB0028688 (Alanylhydroxyproline)

3D PDB for HMDB0028688 (Alanylhydroxyproline)

SMILES for HMDB0028688 (Alanylhydroxyproline)

INCHI for HMDB0028688 (Alanylhydroxyproline)

Structure for HMDB0028688 (Alanylhydroxyproline)

3D Structure for HMDB0028688 (Alanylhydroxyproline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra