Hmdb loader

Showing metabocard for 5-Aminopentanamide (HMDB0012176)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:20:30 UTC
Update Date2023-02-21 17:17:42 UTC
HMDB IDHMDB0012176
Secondary Accession Numbers
  • HMDB12176
Metabolite Identification
Common Name5-Aminopentanamide
Description5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine. Pseudomonas putida can catabolize L-lysine via the δ-aminovalerate (AMV) (5-aminopentanoate) pathway to glutarate. In this pathway, L-lysine is transported into the cell by basic amino acid transport systems. It is oxidatively decarboxylated to 5-aminopentanamide, which is then hydrolyzed to 5-aminopentanoate and ammonia. The conversion of 5-aminopentanoate to glutarate involves gene products of the davDT operon. Activation of glutarate to glutaryl-CoA by an as yet uncharacterized reaction(s) and further metabolism of glutaryl-CoA to carbon dioxide and acetyl-CoA have been demonstrated in Pseudomonas fluorescens.
Structure
Data?1676999862
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012176 (5-Aminopentanamide)


  Mrv0541 02241203482D          

  8  7  0  0  0  0            999 V2000
   10.0559   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -5.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012176 (5-Aminopentanamide)

HMDB0012176
     RDKit          3D
5-Aminopentanamide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.6945   -0.0457   -1.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.6669    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -0.3293    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.7919   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.4316   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.0066    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    1.4051    0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.8881   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.5148   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.6294   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.2662    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.7665    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.8156    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    0.7566    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.9157   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.4662   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.9920    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.8120   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.9692   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.1300    1.4652 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
M  END
Download

3D SDF for HMDB0012176 (5-Aminopentanamide)


  Mrv0541 02241203482D          

  8  7  0  0  0  0            999 V2000
   10.0559   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993   -7.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4848   -5.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012176

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)

> <INCHI_KEY>
OTIAVLWNTIXJDO-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O

> <MOLECULAR_WEIGHT>
116.1616

> <EXACT_MASS>
116.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.025910755151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminopentanamide

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-0.9841755643333333

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.94112919095558

> <JCHEM_PKA_STRONGEST_BASIC>
9.905080622222428

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
31.881

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopentamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012176 (5-Aminopentanamide)

HMDB0012176
     RDKit          3D
5-Aminopentanamide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.6945   -0.0457   -1.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.6669    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -0.3293    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.7919   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.4316   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.0066    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    1.4051    0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.8881   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.5148   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.6294   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.2662    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.7665    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.8156    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    0.7566    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.9157   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.4662   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -0.9920    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -0.8120   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    1.9692   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.1300    1.4652 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
M  END
Download

PDB for HMDB0012176 (5-Aminopentanamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.771 -12.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.437 -13.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.105 -13.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.104 -12.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.438 -12.691   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.770 -13.461   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      22.772 -13.461   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      21.438 -11.151   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0012176 (5-Aminopentanamide)

COMPND    HMDB0012176
HETATM    1  N1  UNL     1      -2.694  -0.046  -1.054  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.299  -0.667   0.196  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.859  -0.329   0.530  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.099  -0.792  -0.511  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.494  -0.432  -0.120  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.760   1.007   0.029  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.027   1.405   0.517  1.00  0.00           N  
HETATM    8  O1  UNL     1       0.912   1.888  -0.259  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.956   0.515  -1.494  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.492   0.629  -0.859  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.915  -0.266   1.032  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.461  -1.766   0.133  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.556  -0.816   1.493  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.810   0.757   0.724  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.040  -1.916  -0.544  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.168  -0.466  -1.538  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.725  -0.992   0.834  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.179  -0.812  -0.926  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.652   1.969  -0.077  1.00  0.00           H  
HETATM   20  H12 UNL     1       3.322   1.130   1.465  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    8    8
CONECT    7   19   20
END
Download

SMILES for HMDB0012176 (5-Aminopentanamide)

NCCCCC(N)=O
Download

INCHI for HMDB0012176 (5-Aminopentanamide)

InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-AminovaleramideChEBI
5-Aminovaleric acid amideChEBI
5-Aminovalerate amideGenerator
Chemical FormulaC5H12N2O
Average Molecular Weight116.1616
Monoisotopic Molecular Weight116.094963016
IUPAC Name5-aminopentanamide
Traditional Nameaminopentamide
CAS Registry Number13023-70-6
SMILES
NCCCCC(N)=O
InChI Identifier
InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)
InChI KeyOTIAVLWNTIXJDO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility139 g/LALOGPS
logP-2ALOGPS
logP-0.98ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)16.94ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.88 m³·mol⁻¹ChemAxon
Polarizability13.03 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
DarkChem[M+H]+125.14431661259
DarkChem[M-H]-120.41631661259
DeepCCS[M+H]+134.78430932474
DeepCCS[M-H]-132.9130932474
DeepCCS[M-2H]-168.33230932474
DeepCCS[M+Na]+142.5830932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-129.232859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-AminopentanamideNCCCCC(N)=O2047.0Standard polar33892256
5-AminopentanamideNCCCCC(N)=O1201.0Standard non polar33892256
5-AminopentanamideNCCCCC(N)=O1188.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Aminopentanamide,1TMS,isomer #1C[Si](C)(C)NCCCCC(N)=O1433.5Semi standard non polar33892256
5-Aminopentanamide,1TMS,isomer #1C[Si](C)(C)NCCCCC(N)=O1410.1Standard non polar33892256
5-Aminopentanamide,1TMS,isomer #1C[Si](C)(C)NCCCCC(N)=O2294.1Standard polar33892256
5-Aminopentanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)CCCCN1383.1Semi standard non polar33892256
5-Aminopentanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)CCCCN1415.0Standard non polar33892256
5-Aminopentanamide,1TMS,isomer #2C[Si](C)(C)NC(=O)CCCCN2228.5Standard polar33892256
5-Aminopentanamide,2TMS,isomer #1C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C1542.7Semi standard non polar33892256
5-Aminopentanamide,2TMS,isomer #1C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C1629.4Standard non polar33892256
5-Aminopentanamide,2TMS,isomer #1C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C1803.6Standard polar33892256
5-Aminopentanamide,2TMS,isomer #2C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C1672.3Semi standard non polar33892256
5-Aminopentanamide,2TMS,isomer #2C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C1607.0Standard non polar33892256
5-Aminopentanamide,2TMS,isomer #2C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C2265.2Standard polar33892256
5-Aminopentanamide,2TMS,isomer #3C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C1506.6Semi standard non polar33892256
5-Aminopentanamide,2TMS,isomer #3C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C1573.2Standard non polar33892256
5-Aminopentanamide,2TMS,isomer #3C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C2115.4Standard polar33892256
5-Aminopentanamide,3TMS,isomer #1C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C1780.3Semi standard non polar33892256
5-Aminopentanamide,3TMS,isomer #1C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C1737.5Standard non polar33892256
5-Aminopentanamide,3TMS,isomer #1C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C1764.3Standard polar33892256
5-Aminopentanamide,3TMS,isomer #2C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C1633.2Semi standard non polar33892256
5-Aminopentanamide,3TMS,isomer #2C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C1742.5Standard non polar33892256
5-Aminopentanamide,3TMS,isomer #2C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C1685.6Standard polar33892256
5-Aminopentanamide,4TMS,isomer #1C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1886.7Semi standard non polar33892256
5-Aminopentanamide,4TMS,isomer #1C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1843.1Standard non polar33892256
5-Aminopentanamide,4TMS,isomer #1C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1674.5Standard polar33892256
5-Aminopentanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(N)=O1671.4Semi standard non polar33892256
5-Aminopentanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(N)=O1612.2Standard non polar33892256
5-Aminopentanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(N)=O2383.2Standard polar33892256
5-Aminopentanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCCCN1589.4Semi standard non polar33892256
5-Aminopentanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCCCN1613.8Standard non polar33892256
5-Aminopentanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)CCCCN2268.4Standard polar33892256
5-Aminopentanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C2013.9Semi standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C1975.1Standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C1951.6Standard polar33892256
5-Aminopentanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C2078.7Semi standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C2026.2Standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C2261.9Standard polar33892256
5-Aminopentanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C1932.5Semi standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C1972.3Standard non polar33892256
5-Aminopentanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C2097.2Standard polar33892256
5-Aminopentanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2396.9Semi standard non polar33892256
5-Aminopentanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2286.1Standard non polar33892256
5-Aminopentanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2063.9Standard polar33892256
5-Aminopentanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2325.2Semi standard non polar33892256
5-Aminopentanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2286.0Standard non polar33892256
5-Aminopentanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2017.3Standard polar33892256
5-Aminopentanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2682.1Semi standard non polar33892256
5-Aminopentanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2576.1Standard non polar33892256
5-Aminopentanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2108.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminopentanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-82b0feb55cd5930824812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminopentanamide 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 - 5-Aminopentanamide 10V, Positive-QTOFsplash10-0udi-2900000000-f7c3971ccf24f73dd3212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Positive-QTOFsplash10-0f89-9600000000-081bfaa00c7e87b676f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Positive-QTOFsplash10-0a4i-9000000000-3384222bf1154291c2ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Negative-QTOFsplash10-014i-2900000000-cef544af0da76e3f03522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Negative-QTOFsplash10-014i-9500000000-e784abf64500c02aa0b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Negative-QTOFsplash10-0006-9000000000-d1213d353e3ce8eb80942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Negative-QTOFsplash10-0002-9200000000-c23b83291ef5baa5584a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Negative-QTOFsplash10-014m-9500000000-67cb33b8931396ea00d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Positive-QTOFsplash10-0udi-5900000000-2d71ad2bf7f12df01b592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Positive-QTOFsplash10-0a59-9000000000-0daa982e4efb720a0e712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Positive-QTOFsplash10-0a4i-9000000000-802d9db80bcb4bc293c02021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028830
KNApSAcK IDNot Available
Chemspider ID388481
KEGG Compound IDC00990
BioCyc ID5-AMINOPENTANAMIDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439358
PDB IDNot Available
ChEBI ID18120
Food Biomarker OntologyNot Available
VMH ID5APENTAM
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available