Hmdb loader

Showing metabocard for 2,5-Diamino-2-methylpentanoic acid (HMDB0248233)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:27:41 UTC
Update Date2021-09-26 22:58:25 UTC
HMDB IDHMDB0248233
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-Diamino-2-methylpentanoic acid
Description2,5-diamino-2-methylpentanoic acid 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). Based on a literature review a significant number of articles have been published on 2,5-diamino-2-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-diamino-2-methylpentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Diamino-2-methylpentanoic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)


  Mrv1652309112103272D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

HMDB0248233
     RDKit          3D
2,5-Diamino-2-methylpentanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.5403    1.4243    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.0223   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.3802   -0.9230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.2757   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.1944   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -0.2442    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.3425    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8898    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -1.8166    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.8350    2.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.9438   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    1.4509    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.8901    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.0715   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3747   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.0425   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4116   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.3059   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.1679   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3154    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.2357    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.2119   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.1689    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -0.0684    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)


  Mrv1652309112103272D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)(CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)

> <INCHI_KEY>
LNDPCYHWPSQBCA-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.19

> <EXACT_MASS>
146.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.660649075236012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diamino-2-methylpentanoic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.248293906357143

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7023289417711984

> <JCHEM_PKA_STRONGEST_BASIC>
10.33965245664166

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.9218

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-diamino-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

HMDB0248233
     RDKit          3D
2,5-Diamino-2-methylpentanoic acid
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.5403    1.4243    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -0.0223   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.3802   -0.9230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.2757   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    0.1944   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -0.2442    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    0.3425    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8898    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -1.8166    1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.8350    2.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.9438   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    1.4509    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    1.8901    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.0715   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3747   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.0425   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -1.4116   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    1.3059   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.1679   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3154    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.2357    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.2119   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.1689    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -0.0684    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

PDB for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.127   4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

COMPND    HMDB0248233
HETATM    1  C1  UNL     1      -1.540   1.424   0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.240  -0.022  -0.103  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.478  -0.380  -0.923  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.138  -0.276  -1.029  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.222   0.194  -0.801  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.955  -0.244   0.428  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.324   0.342   0.350  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.376  -0.890   1.079  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.277  -1.817   1.122  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.619  -0.835   2.221  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.611   1.944  -0.782  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.573   1.451   0.625  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.847   1.890   0.897  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.310  -0.071  -1.897  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.677  -1.375  -0.796  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.495   0.043  -2.067  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.076  -1.412  -1.156  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.355   1.306  -0.855  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.863  -0.168  -1.673  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.053  -1.315   0.563  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.563   0.236   1.356  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.604   0.212  -0.648  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.955  -0.169   0.993  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.638  -0.068   2.897  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    8
CONECT    3   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7   22   23
CONECT    8    9    9   10
CONECT   10   24
END
Download

SMILES for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

CC(N)(CCCN)C(O)=O
Download

INCHI for HMDB0248233 (2,5-Diamino-2-methylpentanoic acid)

InChI=1S/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-Diamino-2-methylpentanoateGenerator
DL-alpha-MethylornithineMeSH
alpha-Methyl ornithineMeSH
alpha-MethylornithineMeSH
alpha-Methylornithine carbonate, (L)-isomerMeSH
alpha-Methylornithine dihydrochloride, (DL)-isomerMeSH
alpha-Methylornithine monocarbonate, (DL)-isomerMeSH
alpha-Methylornithine monohydrochlorideMeSH
alpha-Methylornithine monohydrochloride, (D)-isomerMeSH
alpha-Methylornithine monohydrochloride, (DL)-isomerMeSH
alpha-Methylornithine monohydrochloride, (DL)-isomer, (14)C-labeledMeSH
alpha-Methylornithine monohydrochloride, (L)-isomerMeSH
alpha-Methylornithine monosulfateMeSH
alpha-Methylornithine, (DL)-isomerMeSH
alpha-Methylornithine, (L)-isomerMeSH
Chemical FormulaC6H14N2O2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.105527699
IUPAC Name2,5-diamino-2-methylpentanoic acid
Traditional Name2,5-diamino-2-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(N)(CCCN)C(O)=O
InChI Identifier
InChI=1S/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)
InChI KeyLNDPCYHWPSQBCA-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.5ALOGPS
logP-3.2ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)10.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.92 m³·mol⁻¹ChemAxon
Polarizability15.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.57830932474
DeepCCS[M-H]-127.61730932474
DeepCCS[M-2H]-164.23830932474
DeepCCS[M+Na]+139.16430932474
AllCCS[M+H]+134.132859911
AllCCS[M+H-H2O]+130.132859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Diamino-2-methylpentanoic acidCC(N)(CCCN)C(O)=O2083.8Standard polar33892256
2,5-Diamino-2-methylpentanoic acidCC(N)(CCCN)C(O)=O1312.0Standard non polar33892256
2,5-Diamino-2-methylpentanoic acidCC(N)(CCCN)C(O)=O1461.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #1CC(CCCN)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1510.3Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #1CC(CCCN)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1595.6Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #1CC(CCCN)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2078.4Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #2CC(N)(CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1503.4Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #2CC(N)(CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C1659.7Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #2CC(N)(CCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C2127.3Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #3CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O1639.5Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #3CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O1666.1Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #3CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O2065.1Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1666.0Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1636.6Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2320.9Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #5CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1728.1Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #5CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1714.1Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TMS,isomer #5CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O2461.9Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #1CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1620.6Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #1CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1773.4Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #1CC(CCCN[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1749.1Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1686.6Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1744.8Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2035.5Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #3CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1706.4Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #3CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1799.8Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #3CC(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2094.7Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #4CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O1834.5Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #4CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O1787.9Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #4CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O2013.5Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #5CC(CCCN[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1792.9Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #5CC(CCCN[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1798.2Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TMS,isomer #5CC(CCCN[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1994.3Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1813.0Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1858.4Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1756.6Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #2CC(CCCN[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1795.0Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #2CC(CCCN[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1890.6Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #2CC(CCCN[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1772.1Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #3CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1995.0Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #3CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1927.2Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TMS,isomer #3CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1982.6Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,5TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2047.2Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,5TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1980.3Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,5TMS,isomer #1CC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1773.3Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #1CC(CCCN)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1993.5Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #1CC(CCCN)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1996.7Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #1CC(CCCN)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2169.8Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #2CC(N)(CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2019.3Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #2CC(N)(CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2063.4Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #2CC(N)(CCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2261.4Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #3CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2124.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #3CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2040.0Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #3CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2200.9Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2106.4Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2048.8Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #4CC(CCCN)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2309.9Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #5CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2161.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #5CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2131.3Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,2TBDMS,isomer #5CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2492.4Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #1CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2315.7Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #1CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2302.4Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #1CC(CCCN[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2118.7Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2353.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.3Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #2CC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2238.6Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #3CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2388.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #3CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2397.2Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #3CC(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2337.5Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #4CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2506.9Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #4CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2361.1Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #4CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O2284.3Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #5CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2480.2Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #5CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.6Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,3TBDMS,isomer #5CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2260.4Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2683.6Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2567.0Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2216.7Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #2CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2674.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #2CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2574.5Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #2CC(CCCN[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2215.2Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #3CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2831.5Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #3CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2650.6Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,4TBDMS,isomer #3CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2337.6Standard polar33892256
2,5-Diamino-2-methylpentanoic acid,5TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3053.8Semi standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,5TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2843.4Standard non polar33892256
2,5-Diamino-2-methylpentanoic acid,5TBDMS,isomer #1CC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2295.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-336c860f7eb6b5abbca02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diamino-2-methylpentanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 10V, Positive-QTOFsplash10-001i-5900000000-a3daa23ff9101f27df5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 20V, Positive-QTOFsplash10-001i-9200000000-9a7b28e5478f9178cf232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-1c54ad5b0ac04670851b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 10V, Negative-QTOFsplash10-0002-0900000000-94cae94fd691bdbb4d742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 20V, Negative-QTOFsplash10-0002-1900000000-332e0589b1dc1dc3fdbf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diamino-2-methylpentanoic acid 40V, Negative-QTOFsplash10-0006-9100000000-79f362fc179db2b7224c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2113
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]