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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 03:28:34 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242532

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,6S)-2,6-Diaminoheptanedioic acid

Description

meso-diaminopimelate, also known as diaminopimelic acid or Dpm, 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). meso-diaminopimelate has been detected, but not quantified in, several different foods, such as loganberries (Rubus loganobaccus), chervils (Anthriscus cerefolium), chanterelles (Cantharellus cibarius), red raspberries (Rubus idaeus), and wheats (Triticum). This could make meso-diaminopimelate a potential biomarker for the consumption of these foods. meso-diaminopimelate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on meso-diaminopimelate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,6s)-2,6-diaminoheptanedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,6S)-2,6-Diaminoheptanedioic acid 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

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.598   4.771   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      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.264   6.311   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+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  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0242532
HETATM    1  N1  UNL     1      -2.981   0.837  -1.022  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.453   0.327   0.222  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.012  -0.190   0.008  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.133   0.907  -0.471  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.282   0.599  -0.752  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.111   0.088   0.386  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.571  -1.154   0.896  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.493  -0.225  -0.092  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.960  -1.385  -0.003  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.293   0.772  -0.648  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.302  -0.780   0.702  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.329  -1.194   0.094  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.980  -1.433   1.900  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.900   0.180  -1.816  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.574   1.753  -1.302  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.439   1.151   0.946  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.102  -0.974  -0.773  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.678  -0.689   0.936  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.131   1.733   0.294  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.573   1.366  -1.405  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.759   1.586  -1.047  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.431  -0.035  -1.667  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.181   0.834   1.220  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.733  -1.874   0.131  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.211  -1.463   1.679  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.344   1.688  -0.222  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.784  -2.426   1.805  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25
CONECT    8    9    9   10
CONECT   10   26
CONECT   11   12   12   13
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
alpha,epsilon-Diaminopimelic acid	ChEBI
Diaminopimelic acid	ChEBI
Dpm	ChEBI
a,epsilon-Diaminopimelate	Generator
a,epsilon-Diaminopimelic acid	Generator
alpha,epsilon-Diaminopimelate	Generator
Α,epsilon-diaminopimelate	Generator
Α,epsilon-diaminopimelic acid	Generator
Diaminopimelate	Generator
Meso-diaminopimelic acid	Generator
2,6 Diaminopimelic acid	MeSH, HMDB
Acid, 2,6-diaminopimelic	MeSH, HMDB
Acid, diaminopimelic	MeSH, HMDB
(2R,6S)-2,6-Diaminoheptanedioate	Generator

Chemical Formula

C₇H₁₄N₂O₄

Average Molecular Weight

190.199

Monoisotopic Molecular Weight

190.095356939

IUPAC Name

2,6-diaminoheptanedioic acid

Traditional Name

Dpm

CAS Registry Number

Not Available

SMILES

NC(CCCC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

GMKMEZVLHJARHF-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:23673 )

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	-4.1	ALOGPS
logP	-5.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.64 m³·mol⁻¹	ChemAxon
Polarizability	18.89 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]+	137.155	30932474
DeepCCS	[M-H]-	133.324	30932474
DeepCCS	[M-2H]-	170.72	30932474
DeepCCS	[M+Na]+	146.322	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.4	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	137.7	32859911
AllCCS	[M+HCOO]-	139.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,6S)-2,6-Diaminoheptanedioic acid	NC(CCCC(N)C(O)=O)C(O)=O	2576.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid	NC(CCCC(N)C(O)=O)C(O)=O	1591.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid	NC(CCCC(N)C(O)=O)C(O)=O	2214.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1920.1	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2038.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2704.4	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	1994.4	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2028.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2523.8	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2110.6	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2034.4	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2978.8	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2107.9	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2086.3	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2819.5	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #5	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2190.6	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #5	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2068.0	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TMS,isomer #5	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2689.5	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1984.0	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2089.6	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2201.0	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2101.5	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2145.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2628.4	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2163.7	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2160.7	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2381.0	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2168.0	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2130.3	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #4	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2421.3	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2333.7	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2212.7	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TMS,isomer #5	C[Si](C)(C)N(C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2540.3	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2147.4	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2187.8	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2154.8	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2346.1	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2262.9	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.2	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2427.6	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2291.5	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2147.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2575.8	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2611.2	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2861.7	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2663.4	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2584.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2744.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2756.8	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2636.5	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.3	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2741.4	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2631.2	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2919.0	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2845.0	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2610.1	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2845.7	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2824.0	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2787.8	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2663.6	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(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	2987.1	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(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	2857.0	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCC(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	2871.3	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)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	3018.0	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)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	2830.4	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCC(C(=O)O)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	2737.0	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O	3048.7	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O	2836.5	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O	2764.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCC(C(=O)O)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	3156.1	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCC(C(=O)O)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	2860.0	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCC(C(=O)O)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	2825.2	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3234.7	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	3023.6	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCC(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)C(=O)O[Si](C)(C)C(C)(C)C	2698.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.2	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.6	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2748.1	Standard polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.9	Semi standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.4	Standard non polar	33892256
(2R,6S)-2,6-Diaminoheptanedioic acid,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2762.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006w-9500000000-584788aad00700415d8d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 30V, Positive-QTOF	splash10-002f-0900000000-3fded8f211199c02c408	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 35V, Positive-QTOF	splash10-0059-6900000000-8add2eac4d1f180513ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 35V, Negative-QTOF	splash10-0006-0900000000-486040b7ae490d262509	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Positive-QTOF	splash10-006w-1900000000-b0e4598bfac1f1042028	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Positive-QTOF	splash10-0002-5900000000-3cf670544958e8c5e216	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Positive-QTOF	splash10-006t-9200000000-cb92e651126ece5c413e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Positive-QTOF	splash10-006w-1900000000-b0e4598bfac1f1042028	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Positive-QTOF	splash10-0002-5900000000-3cf670544958e8c5e216	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Positive-QTOF	splash10-006t-9200000000-cb92e651126ece5c413e	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Positive-QTOF	splash10-006w-1900000000-b0e4598bfac1f1042028	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Positive-QTOF	splash10-0002-5900000000-3cf670544958e8c5e216	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Positive-QTOF	splash10-006t-9200000000-cb92e651126ece5c413e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Negative-QTOF	splash10-000i-0900000000-c81ad78d33d56b184c0a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Negative-QTOF	splash10-0079-1900000000-be9446a41a29ccfe478c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Negative-QTOF	splash10-00di-9500000000-737f0f27e617ae2e898e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Negative-QTOF	splash10-000i-0900000000-c81ad78d33d56b184c0a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Negative-QTOF	splash10-0079-1900000000-be9446a41a29ccfe478c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Negative-QTOF	splash10-00di-9500000000-737f0f27e617ae2e898e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Negative-QTOF	splash10-000i-0900000000-c81ad78d33d56b184c0a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Negative-QTOF	splash10-0079-1900000000-be9446a41a29ccfe478c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Negative-QTOF	splash10-00di-9500000000-737f0f27e617ae2e898e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Positive-QTOF	splash10-004m-0900000000-27dde8b0256fb7a08089	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 20V, Positive-QTOF	splash10-004i-1900000000-a732760052ad67ca5908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-3311bf73e07b98189739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S)-2,6-Diaminoheptanedioic acid 10V, Negative-QTOF	splash10-0079-0900000000-a0ce1f9601e9b8d83ccf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB030997

KNApSAcK ID

Not Available

Chemspider ID

842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diaminopimelic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

23673

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 (2R,6S)-2,6-Diaminoheptanedioic acid (HMDB0242532)

MOL for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

3D MOL for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

3D SDF for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

3D-SDF for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

PDB for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

3D PDB for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

SMILES for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

INCHI for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

Structure for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

3D Structure for HMDB0242532 ((2R,6S)-2,6-Diaminoheptanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra