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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 20:58:49 UTC

Update Date

2022-09-22 18:34:21 UTC

HMDB ID

HMDB0028680

Secondary Accession Numbers

HMDB28680

Metabolite Identification

Common Name

Alanylalanine

Description

Alanylalanine, also known as AA or ala-ala, 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. Alanylalanine has been detected, but not quantified in, chives (Allium schoenoprasum). This could make alanylalanine a potential biomarker for the consumption of these foods. Alanylalanine 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 Alanylalanine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
AA	ChEBI
Ala-ala	ChEBI
L-Ala-L-ala	ChEBI
N-L-Alanyl-L-alanine	ChEBI
Alanylalanine, (D-ala)-(L-ala)-isomer	MeSH, HMDB
Alanylalanine, (L-ala)-(D-ala)-isomer	MeSH, HMDB
Dialanine	MeSH, HMDB
D-Ala-D-ala	MeSH, HMDB
H-Ala-ala-OH	MeSH, HMDB
Alanylalanine, (D)-isomer	MeSH, HMDB
Alanylalanine, (L)-isomer	MeSH, HMDB
Alanylalanine, (L-ala)-(DL-ala)-isomer	MeSH, HMDB
Alanylalanine	MeSH
N-D-Alanyl-L-alanine	MeSH, HMDB
N-L-Alanyl-D-alanine	MeSH, HMDB
H-D-Ala-D-ala-OH	MeSH, HMDB
Alanyl-D-alanine	MeSH, HMDB
Di-L-alanine	MeSH, HMDB
D-Alanyl-D-alanine	MeSH, HMDB
D-Alanylalanine	MeSH, HMDB
D-Alanyl-L-alanine	MeSH, HMDB
L-Alanyl-D-alanine	MeSH, HMDB
A-A dipeptide	HMDB
AA dipeptide	HMDB
Alanine alanine dipeptide	HMDB
Alanine-alanine dipeptide	HMDB
Alanyl-alanine	HMDB
L-Alanyl-L-alanine	HMDB
N-Alanylalanine	HMDB
NSC 89598	HMDB
alpha-Alanylalanine	HMDB
α-Alanylalanine	HMDB

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Weight

160.1711

Monoisotopic Molecular Weight

160.08479226

IUPAC Name

(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

Traditional Name

(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

CAS Registry Number

1948-31-8

SMILES

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

InChI Identifier

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

InChI Key

DEFJQIDDEAULHB-IMJSIDKUSA-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
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Primary amine
Organic oxygen compound
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:72816 )

Ontology

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	-3.38	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	70.7 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	37.79 m³·mol⁻¹	ChemAxon
Polarizability	15.52 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]+	136.67	30932474
DeepCCS	[M-H]-	134.275	30932474
DeepCCS	[M-2H]-	169.303	30932474
DeepCCS	[M+Na]+	143.762	30932474
AllCCS	[M+H]+	137.2	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	140.7	32859911
AllCCS	[M+Na]+	141.7	32859911
AllCCS	[M-H]-	131.7	32859911
AllCCS	[M+Na-2H]-	133.7	32859911
AllCCS	[M+HCOO]-	136.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alanylalanine	C[C@H](N)C(=O)N[C@@H](C)C(O)=O	2310.1	Standard polar	33892256
Alanylalanine	C[C@H](N)C(=O)N[C@@H](C)C(O)=O	1388.4	Standard non polar	33892256
Alanylalanine	C[C@H](N)C(=O)N[C@@H](C)C(O)=O	1529.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alanylalanine,1TMS,isomer #1	C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1490.7	Semi standard non polar	33892256
Alanylalanine,1TMS,isomer #2	C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C)C(=O)O	1515.9	Semi standard non polar	33892256
Alanylalanine,1TMS,isomer #3	C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1526.6	Semi standard non polar	33892256
Alanylalanine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1602.2	Semi standard non polar	33892256
Alanylalanine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	1580.9	Standard non polar	33892256
Alanylalanine,2TMS,isomer #1	C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C	2116.0	Standard polar	33892256
Alanylalanine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1531.3	Semi standard non polar	33892256
Alanylalanine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1655.7	Standard non polar	33892256
Alanylalanine,2TMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2277.6	Standard polar	33892256
Alanylalanine,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1610.1	Semi standard non polar	33892256
Alanylalanine,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	1590.7	Standard non polar	33892256
Alanylalanine,2TMS,isomer #3	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C	2089.3	Standard polar	33892256
Alanylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1703.9	Semi standard non polar	33892256
Alanylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	1623.8	Standard non polar	33892256
Alanylalanine,2TMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2410.0	Standard polar	33892256
Alanylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1741.1	Semi standard non polar	33892256
Alanylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1690.3	Standard non polar	33892256
Alanylalanine,3TMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1965.0	Standard polar	33892256
Alanylalanine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1627.9	Semi standard non polar	33892256
Alanylalanine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1673.5	Standard non polar	33892256
Alanylalanine,3TMS,isomer #2	C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1802.2	Standard polar	33892256
Alanylalanine,3TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1744.8	Semi standard non polar	33892256
Alanylalanine,3TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1730.6	Standard non polar	33892256
Alanylalanine,3TMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2011.3	Standard polar	33892256
Alanylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1797.9	Semi standard non polar	33892256
Alanylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1805.2	Standard non polar	33892256
Alanylalanine,4TMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1748.9	Standard polar	33892256
Alanylalanine,1TBDMS,isomer #1	C[C@H](N)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	1747.8	Semi standard non polar	33892256
Alanylalanine,1TBDMS,isomer #2	C[C@H](NC(=O)[C@H](C)N[Si](C)(C)C(C)(C)C)C(=O)O	1808.9	Semi standard non polar	33892256
Alanylalanine,1TBDMS,isomer #3	C[C@H](N)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	1769.4	Semi standard non polar	33892256
Alanylalanine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2053.5	Semi standard non polar	33892256
Alanylalanine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	1998.2	Standard non polar	33892256
Alanylalanine,2TBDMS,isomer #1	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C	2239.0	Standard polar	33892256
Alanylalanine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1988.4	Semi standard non polar	33892256
Alanylalanine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2055.2	Standard non polar	33892256
Alanylalanine,2TBDMS,isomer #2	C[C@H](N)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2373.4	Standard polar	33892256
Alanylalanine,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2088.2	Semi standard non polar	33892256
Alanylalanine,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2016.4	Standard non polar	33892256
Alanylalanine,2TBDMS,isomer #3	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O)[Si](C)(C)C(C)(C)C	2251.2	Standard polar	33892256
Alanylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2195.0	Semi standard non polar	33892256
Alanylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2041.8	Standard non polar	33892256
Alanylalanine,2TBDMS,isomer #4	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2393.1	Standard polar	33892256
Alanylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2435.0	Semi standard non polar	33892256
Alanylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2314.2	Standard non polar	33892256
Alanylalanine,3TBDMS,isomer #1	C[C@H](NC(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2263.8	Standard polar	33892256
Alanylalanine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2314.6	Semi standard non polar	33892256
Alanylalanine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2291.3	Standard non polar	33892256
Alanylalanine,3TBDMS,isomer #2	C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2203.9	Standard polar	33892256
Alanylalanine,3TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2424.4	Semi standard non polar	33892256
Alanylalanine,3TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2354.0	Standard non polar	33892256
Alanylalanine,3TBDMS,isomer #3	C[C@@H](C(=O)O)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2308.7	Standard polar	33892256
Alanylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.0	Semi standard non polar	33892256
Alanylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.2	Standard non polar	33892256
Alanylalanine,4TBDMS,isomer #1	C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2244.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Alanylalanine GC-MS (1 TMS)	splash10-0fga-9800000000-0bf53db242afda4f5358	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Alanylalanine GC-MS (2 TMS)	splash10-014i-0900000000-b900eb23a067d3da2dab	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alanylalanine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylalanine 50V, Negative-QTOF	splash10-0a4i-1900000000-98d9275f2b3eea103b4a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Alanylalanine 50V, Positive-QTOF	splash10-0006-9100000000-e7365ff586d713020d66	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 10V, Positive-QTOF	splash10-0296-4900000000-20846dc82978c9ddade4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 20V, Positive-QTOF	splash10-0006-9100000000-1271c8457df1a569480e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 40V, Positive-QTOF	splash10-006x-9000000000-f584320f1e3633c2e808	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 10V, Negative-QTOF	splash10-0a4i-1900000000-8ed3744b20a8eefee5b6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 20V, Negative-QTOF	splash10-059i-9600000000-b064bf4d540d9047af3a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 40V, Negative-QTOF	splash10-00du-9000000000-ea85ea32680736b18092	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 10V, Positive-QTOF	splash10-0006-9100000000-a9556cdd03ea097d9213	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 20V, Positive-QTOF	splash10-0006-9000000000-2cbbf675159b82ddf5e8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 40V, Positive-QTOF	splash10-0006-9000000000-ac3751498e9cf095d11f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 10V, Negative-QTOF	splash10-052o-4900000000-aae09911d82d8cfafc1f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 20V, Negative-QTOF	splash10-000i-9100000000-fcc1d4e4f5652338825f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alanylalanine 40V, Negative-QTOF	splash10-0006-9000000000-f5f0d3e84942d47714c6	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	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

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
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

FDB003740

KNApSAcK ID

C00017958

Chemspider ID

4588478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5484352

PDB ID

Not Available

ChEBI ID

72816

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

Cha MH, Kim KS, Suh D, Yoon Y: Effects of genetic polymorphism of uncoupling protein 2 on body fat and calorie restriction-induced changes. Hereditas. 2007 Nov;144(5):222-7. [PubMed:18031357 ]
Seiderer J, Dambacher J, Leistner D, Tillack C, Glas J, Niess JH, Pfennig S, Jurgens M, Muller-Myhsok B, Goke B, Ochsenkuhn T, Lohse P, Reinecker HC, Brand S: Genotype-phenotype analysis of the CXCL16 p.Ala181Val polymorphism in inflammatory bowel disease. Clin Immunol. 2008 Apr;127(1):49-55. doi: 10.1016/j.clim.2007.11.016. Epub 2008 Jan 11. [PubMed:18248772 ]
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 ]
Vellaisamy K, Napoleon JV, Venkatachalam R, Manheri MK: Multi-chelation approach towards natural product-like skeletons: one-pot access to a nitrogen-containing tetracyclic framework from AlaAla dipeptide. Chem Commun (Camb). 2010 Dec 28;46(48):9212-4. doi: 10.1039/c0cc03355c. Epub 2010 Oct 28. [PubMed:20981384 ]
Goptar' IA, Kulemzina IA, Filippova IIu, Lysogorskaia EN, Oksenoit ES, Zhuzhikov DP, Dunaevskii IaE, Belozerskii MA, Elpidina EN: [Properties of post-proline cleaving enzymes from Tenebrio molitor]. Bioorg Khim. 2008 May-Jun;34(3):310-6. [PubMed:18672677 ]
Mallone R, Nepom GT: Targeting T lymphocytes for immune monitoring and intervention in autoimmune diabetes. Am J Ther. 2005 Nov-Dec;12(6):534-50. [PubMed:16280647 ]
Dunbar RC, Steill JD, Polfer NC, Oomens J: Peptide length, steric effects, and ion solvation govern zwitterion stabilization in barium-chelated di- and tripeptides. J Phys Chem B. 2009 Aug 6;113(31):10552-4. doi: 10.1021/jp905060n. [PubMed:19606889 ]
Smith MW, Tyreman DR, Payne GM, Marshall NJ, Payne JW: Substrate specificity of the periplasmic dipeptide-binding protein from Escherichia coli: experimental basis for the design of peptide prodrugs. Microbiology. 1999 Oct;145 ( Pt 10):2891-901. [PubMed:10537211 ]

Showing metabocard for Alanylalanine (HMDB0028680)

MOL for HMDB0028680 (Alanylalanine)

3D MOL for HMDB0028680 (Alanylalanine)

3D SDF for HMDB0028680 (Alanylalanine)

3D-SDF for HMDB0028680 (Alanylalanine)

PDB for HMDB0028680 (Alanylalanine)

3D PDB for HMDB0028680 (Alanylalanine)

SMILES for HMDB0028680 (Alanylalanine)

INCHI for HMDB0028680 (Alanylalanine)

Structure for HMDB0028680 (Alanylalanine)

3D Structure for HMDB0028680 (Alanylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra