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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:03:20 UTC

Update Date

2023-02-21 17:24:07 UTC

HMDB ID

HMDB0034252

Secondary Accession Numbers

HMDB34252

Metabolite Identification

Common Name

2-Aminoheptanedioic acid

Description

2-Aminoheptanedioic acid, also known as alpha-aminopimelic acid or a-aminopimelate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-Aminoheptanedioic acid has been detected, but not quantified in, beverages and fruits. This could make 2-aminoheptanedioic acid a potential biomarker for the consumption of these foods. 2-Aminoheptanedioic acid 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 small amount of articles have been published on 2-Aminoheptanedioic acid.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha-Aminopimelic acid	ChEBI
Apm	ChEBI
a-Aminopimelate	Generator
a-Aminopimelic acid	Generator
alpha-Aminopimelate	Generator
Α-aminopimelate	Generator
Α-aminopimelic acid	Generator
2-Aminoheptanedioate	Generator
(+-)-2-Aminopimelic acid	HMDB
(2S)-2-Aminoheptanedioic acid	HMDB
2-amino-(+-)-Heptanedioic acid	HMDB
2-amino-Heptanedioic acid	HMDB
2-Aminopimelate	HMDB, Generator, MeSH
2-Aminopimelic acid	HMDB, MeSH
DL-2-Aminopimelate	HMDB
DL-2-Aminopimelic acid	HMDB
DL-2-Aminopimelic acid(alpha-)	HMDB

Chemical Formula

C₇H₁₃NO₄

Average Molecular Weight

175.1824

Monoisotopic Molecular Weight

175.084457909

IUPAC Name

2-aminoheptanedioic acid

Traditional Name

2-aminopimelic acid

CAS Registry Number

3721-85-5

SMILES

NC(CCCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)

InChI Key

JUQLUIFNNFIIKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino dicarboxylic acid (CHEBI:64305 )
non-proteinogenic alpha-amino acid (CHEBI:64305 )

Ontology

Not Available

Feces (PMID: 27275383)

Cellular substructure

Extracellular (HMDB: HMDB0034252)
Cytoplasm (HMDB: HMDB0034252)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034252)

Source

Exogenous

Exogenous (HMDB: HMDB0034252)

Food

Food (HMDB: HMDB0034252)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0034252)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034252)

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
Water Solubility	12.6 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-2.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	40.49 m³·mol⁻¹	ChemAxon
Polarizability	17.61 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
DarkChem	[M+H]+	139.846	31661259
DarkChem	[M-H]-	134.431	31661259
DeepCCS	[M+H]+	134.0	30932474
DeepCCS	[M-H]-	130.374	30932474
DeepCCS	[M-2H]-	167.834	30932474
DeepCCS	[M+Na]+	143.068	30932474
AllCCS	[M+H]+	139.3	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	142.9	32859911
AllCCS	[M+Na]+	143.9	32859911
AllCCS	[M-H]-	135.6	32859911
AllCCS	[M+Na-2H]-	137.1	32859911
AllCCS	[M+HCOO]-	138.7	32859911

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.	1.4 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5683 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.18 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	395.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	558.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	57.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	255.3 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	240.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	817.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	614.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	50.1 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	697.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	160.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	784.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	460.4 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	459.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoheptanedioic acid	NC(CCCCC(O)=O)C(O)=O	2450.7	Standard polar	33892256
2-Aminoheptanedioic acid	NC(CCCCC(O)=O)C(O)=O	1451.1	Standard non polar	33892256
2-Aminoheptanedioic acid	NC(CCCCC(O)=O)C(O)=O	1862.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoheptanedioic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(N)C(=O)O	1674.1	Semi standard non polar	33892256
2-Aminoheptanedioic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCC(=O)O	1666.2	Semi standard non polar	33892256
2-Aminoheptanedioic acid,1TMS,isomer #3	C[Si](C)(C)NC(CCCCC(=O)O)C(=O)O	1738.1	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(N)C(=O)O[Si](C)(C)C	1713.4	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C)C(=O)O	1791.8	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TMS,isomer #3	C[Si](C)(C)NC(CCCCC(=O)O)C(=O)O[Si](C)(C)C	1773.6	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TMS,isomer #4	C[Si](C)(C)N(C(CCCCC(=O)O)C(=O)O)[Si](C)(C)C	1950.1	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1809.9	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1845.9	Standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1966.6	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1895.1	Standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1972.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1878.8	Standard non polar	33892256
2-Aminoheptanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2005.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1948.7	Standard non polar	33892256
2-Aminoheptanedioic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(N)C(=O)O	1928.0	Semi standard non polar	33892256
2-Aminoheptanedioic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCC(=O)O	1925.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCC(=O)O)C(=O)O	1997.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2177.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2274.0	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2239.8	Semi standard non polar	33892256
2-Aminoheptanedioic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2361.3	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2484.1	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2431.0	Standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2621.5	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2473.8	Standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2625.3	Semi standard non polar	33892256
2-Aminoheptanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.3	Standard non polar	33892256
2-Aminoheptanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.1	Semi standard non polar	33892256
2-Aminoheptanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Aminoheptanedioic acid GC-MS (3 TMS)	splash10-0gir-1930000000-253a240af1d4776392d6	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Aminoheptanedioic acid EI-B (Non-derivatized)	splash10-00di-0981000000-74c3cd37a89d43cfb601	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Aminoheptanedioic acid GC-EI-TOF (Non-derivatized)	splash10-0g4i-0930000000-519bd6a715e9e75c1f8d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-009x-9200000000-ef5ecfb0f8547981c4c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanedioic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0fdt-9740000000-91077adc2597338bd051	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoheptanedioic acid 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 - 2-Aminoheptanedioic acid 10V, Positive-QTOF	splash10-06ur-0900000000-db3e9e0cef5e8b4759f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 20V, Positive-QTOF	splash10-01q9-5900000000-8e57379431c1c3f220b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 40V, Positive-QTOF	splash10-05al-9000000000-6830644d5acf86e2b24a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 10V, Negative-QTOF	splash10-00di-0900000000-2f380ae7c0fd174ade62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 20V, Negative-QTOF	splash10-05gi-2900000000-456779a56e13f49200fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 40V, Negative-QTOF	splash10-0ab9-9200000000-d310dbee9b1a463e0077	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 10V, Negative-QTOF	splash10-0ab9-0900000000-3ca5fa20e9184881f2df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 20V, Negative-QTOF	splash10-0a4r-2900000000-67296b4eda4d5e8a3ea3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 40V, Negative-QTOF	splash10-0006-9000000000-e212a58e908946fe7c57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 10V, Positive-QTOF	splash10-0059-1900000000-e2fbb6f81185fe836ccb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 20V, Positive-QTOF	splash10-001i-9300000000-6791e557a64775bbd43f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoheptanedioic acid 40V, Positive-QTOF	splash10-052f-9000000000-723e89931e0b3493c0a5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	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 ]
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

FDB012568

KNApSAcK ID

C00055437

Chemspider ID

91360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101122

PDB ID

Not Available

ChEBI ID

64305

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Aminoheptanedioic acid (HMDB0034252)

MOL for HMDB0034252 (2-Aminoheptanedioic acid)

3D MOL for HMDB0034252 (2-Aminoheptanedioic acid)

3D SDF for HMDB0034252 (2-Aminoheptanedioic acid)

3D-SDF for HMDB0034252 (2-Aminoheptanedioic acid)

PDB for HMDB0034252 (2-Aminoheptanedioic acid)

3D PDB for HMDB0034252 (2-Aminoheptanedioic acid)

SMILES for HMDB0034252 (2-Aminoheptanedioic acid)

INCHI for HMDB0034252 (2-Aminoheptanedioic acid)

Structure for HMDB0034252 (2-Aminoheptanedioic acid)

3D Structure for HMDB0034252 (2-Aminoheptanedioic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra