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Showing metabocard for L-Isoleucinamide (HMDB0253897)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:47:54 UTC
Update Date2022-11-23 22:25:18 UTC
HMDB IDHMDB0253897
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-Isoleucinamide
Description2-amino-3-methylpentanimidic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-3-methylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-isoleucinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Isoleucinamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253897 (L-Isoleucinamide)


  Mrv1652309112114482D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
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3D MOL for HMDB0253897 (L-Isoleucinamide)

HMDB0253897
     RDKit          3D
L-isoleucinamide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3615    0.7380   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.3754   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.0786    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -1.2969    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.5190    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.9235    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.4793   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.1140   -1.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.8349    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    1.1595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.5593   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.0932   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    1.2259   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.4590   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7160    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.5384    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.1772    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.1541    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.4604   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.8499    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.3204    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.5435   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    2.1248   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
M  END
Download

3D SDF for HMDB0253897 (L-Isoleucinamide)


  Mrv1652309112114482D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253897

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)

> <INCHI_KEY>
JDAMFKGXSUOWBV-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.191

> <EXACT_MASS>
130.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.595449845788247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methylpentanamide

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.053590041999999886

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.687603195637408

> <JCHEM_PKA_STRONGEST_BASIC>
8.513649325700689

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
35.9161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253897 (L-Isoleucinamide)

HMDB0253897
     RDKit          3D
L-isoleucinamide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.3615    0.7380   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    0.3754   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.0786    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -1.2969    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.5190    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -0.9235    1.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.4793   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.1140   -1.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.8349    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    1.1595    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.5593   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.0932   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    1.2259   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.4590   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7160    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -1.5384    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.1772    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.1541    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.4604   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.8499    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -0.3204    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326    0.5435   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    2.1248   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0253897 (L-Isoleucinamide)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0253897 (L-Isoleucinamide)

COMPND    HMDB0253897
HETATM    1  C1  UNL     1      -2.361   0.738  -0.640  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.909   0.375  -0.861  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.302  -0.079   0.429  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.097  -1.297   0.889  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.124  -0.519   0.323  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.560  -0.924   1.644  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.035   0.479  -0.208  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.951   1.114  -1.458  1.00  0.00           N  
HETATM    9  O1  UNL     1       3.025   0.835   0.519  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.523   1.160   0.392  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.690   1.559  -1.326  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.053  -0.093  -0.794  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.423   1.226  -1.330  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.911  -0.459  -1.611  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.433   0.716   1.191  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.869  -1.538   1.947  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.173  -1.177   0.693  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.701  -2.154   0.281  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.141  -1.460  -0.296  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.595  -0.850   1.686  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.169  -0.320   2.404  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.033   0.543  -2.321  1.00  0.00           H  
HETATM   23  H14 UNL     1       1.812   2.125  -1.553  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    5   15
CONECT    4   16   17   18
CONECT    5    6    7   19
CONECT    6   20   21
CONECT    7    8    9    9
CONECT    8   22   23
END
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SMILES for HMDB0253897 (L-Isoleucinamide)

CCC(C)C(N)C(N)=O
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INCHI for HMDB0253897 (L-Isoleucinamide)

InChI=1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-methylpentanimidateGenerator
Chemical FormulaC6H14N2O
Average Molecular Weight130.191
Monoisotopic Molecular Weight130.110613079
IUPAC Name2-amino-3-methylpentanamide
Traditional Name2-amino-3-methylpentanamide
CAS Registry NumberNot Available
SMILES
CCC(C)C(N)C(N)=O
InChI Identifier
InChI=1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)
InChI KeyJDAMFKGXSUOWBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentIsoleucine and derivatives
Alternative Parents
Substituents
  • Isoleucine or derivatives
  • Alpha-amino acid amide
  • Fatty amide
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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-0.52ALOGPS
logP-0.054ChemAxon
logS-0.1ALOGPS
pKa (Strongest Acidic)16.69ChemAxon
pKa (Strongest Basic)8.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability14.6 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]+136.42530932474
DeepCCS[M-H]-134.3830932474
DeepCCS[M-2H]-170.4130932474
DeepCCS[M+Na]+145.12630932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+136.932859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-134.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-isoleucinamideCCC(C)C(N)C(N)=O2081.8Standard polar33892256
L-isoleucinamideCCC(C)C(N)C(N)=O1141.6Standard non polar33892256
L-isoleucinamideCCC(C)C(N)C(N)=O1291.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-isoleucinamide,1TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(N)=O1364.3Semi standard non polar33892256
L-isoleucinamide,1TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(N)=O1270.1Standard non polar33892256
L-isoleucinamide,1TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(N)=O1970.6Standard polar33892256
L-isoleucinamide,1TMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C1300.6Semi standard non polar33892256
L-isoleucinamide,1TMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C1287.4Standard non polar33892256
L-isoleucinamide,1TMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C2060.6Standard polar33892256
L-isoleucinamide,2TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1409.3Semi standard non polar33892256
L-isoleucinamide,2TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1395.5Standard non polar33892256
L-isoleucinamide,2TMS,isomer #1CCC(C)C(N[Si](C)(C)C)C(=O)N[Si](C)(C)C1568.3Standard polar33892256
L-isoleucinamide,2TMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1515.6Semi standard non polar33892256
L-isoleucinamide,2TMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1468.9Standard non polar33892256
L-isoleucinamide,2TMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1835.7Standard polar33892256
L-isoleucinamide,2TMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1434.9Semi standard non polar33892256
L-isoleucinamide,2TMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1481.7Standard non polar33892256
L-isoleucinamide,2TMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1886.2Standard polar33892256
L-isoleucinamide,3TMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1588.0Semi standard non polar33892256
L-isoleucinamide,3TMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1515.3Standard non polar33892256
L-isoleucinamide,3TMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1581.9Standard polar33892256
L-isoleucinamide,3TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1522.5Semi standard non polar33892256
L-isoleucinamide,3TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1519.8Standard non polar33892256
L-isoleucinamide,3TMS,isomer #2CCC(C)C(N[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C1562.3Standard polar33892256
L-isoleucinamide,4TMS,isomer #1CCC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1758.2Semi standard non polar33892256
L-isoleucinamide,4TMS,isomer #1CCC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1670.3Standard non polar33892256
L-isoleucinamide,4TMS,isomer #1CCC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1543.9Standard polar33892256
L-isoleucinamide,1TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(N)=O1597.3Semi standard non polar33892256
L-isoleucinamide,1TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(N)=O1486.3Standard non polar33892256
L-isoleucinamide,1TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(N)=O2099.4Standard polar33892256
L-isoleucinamide,1TBDMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C(C)(C)C1524.1Semi standard non polar33892256
L-isoleucinamide,1TBDMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C(C)(C)C1498.2Standard non polar33892256
L-isoleucinamide,1TBDMS,isomer #2CCC(C)C(N)C(=O)N[Si](C)(C)C(C)(C)C2201.9Standard polar33892256
L-isoleucinamide,2TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1868.2Semi standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1824.6Standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #1CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C1829.0Standard polar33892256
L-isoleucinamide,2TBDMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1916.7Semi standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1853.1Standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #2CCC(C)C(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2000.1Standard polar33892256
L-isoleucinamide,2TBDMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1855.7Semi standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1883.1Standard non polar33892256
L-isoleucinamide,2TBDMS,isomer #3CCC(C)C(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2046.7Standard polar33892256
L-isoleucinamide,3TBDMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2249.4Semi standard non polar33892256
L-isoleucinamide,3TBDMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2123.1Standard non polar33892256
L-isoleucinamide,3TBDMS,isomer #1CCC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1945.5Standard polar33892256
L-isoleucinamide,3TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2179.7Semi standard non polar33892256
L-isoleucinamide,3TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2121.9Standard non polar33892256
L-isoleucinamide,3TBDMS,isomer #2CCC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1940.1Standard polar33892256
L-isoleucinamide,4TBDMS,isomer #1CCC(C)C(C(=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)C2572.1Semi standard non polar33892256
L-isoleucinamide,4TBDMS,isomer #1CCC(C)C(C(=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)C2430.7Standard non polar33892256
L-isoleucinamide,4TBDMS,isomer #1CCC(C)C(C(=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)C2015.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Isoleucinamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05el-9000000000-3b3824baab4462fbc0662021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Isoleucinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 10V, Positive-QTOFsplash10-000i-9600000000-de6a4030c985f9a937952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 20V, Positive-QTOFsplash10-0670-9000000000-fd4668f892f6b6b344312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 40V, Positive-QTOFsplash10-0a4i-9000000000-ad5bf872a68cf9c0aa532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 10V, Negative-QTOFsplash10-004i-0900000000-4760ae3e09a37e13d3372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 20V, Negative-QTOFsplash10-002f-9500000000-3ac2931442cf820a26f52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Isoleucinamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID3090871
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]