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Showing metabocard for 5-Aminopentanal (HMDB0012815)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:07:51 UTC
Update Date2023-02-21 17:17:50 UTC
HMDB IDHMDB0012815
Secondary Accession Numbers
  • HMDB12815
Metabolite Identification
Common Name5-Aminopentanal
DescriptionThe aminoaldehydes 5-aminopentanal, derived from the oxidation of the diamines putrescine and cadaverine,is produced utilizing a copper amine oxidase (CAO) from Euphorbia characias latex and tested with in vitro cultivation of Leishmania infantum promastigotes.Whereas the aminoaldehydes derived from the oxidation of the diamines were stimulating factors for growth of Leishmania infantum promastigotes, the aldehydes derived from polyamines oxidation had a drastic inhibitory effect on the vitality and growth of these parasites. Thus, a double scenario arises, showing the use of aldehydes from diamines to obtain a large number of organisms of Leishmania infantum promastigotes to use in serological studies, whereas the aldehydes derived from polyamines could be used as a new strategy for therapeutic treatment against these parasites.
Structure
Data?1676999870
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012815 (5-Aminopentanal)

Structure #1
  Mrv1652309042000362D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
M  END
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3D MOL for HMDB0012815 (5-Aminopentanal)

HMDB0012815
     RDKit          3D
5-Aminopentanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.0569    0.2349   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.8320   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3194   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.7773   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -0.1033   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.0399   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.6205    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.0451   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    1.4170    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.4800   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8702    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0335   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.0154   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.8711    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.4306   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.3730    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.2785    0.5960 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  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0012815 (5-Aminopentanal)

Structure #1
  Mrv1652309042000362D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012815

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

> <INCHI_KEY>
SZBGXBOFCGNPEU-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.1469

> <EXACT_MASS>
101.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.735503413097618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminopentanal

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.335849203

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61812245149715

> <JCHEM_PKA_STRONGEST_BASIC>
10.005111898443383

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
29.1334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminopentanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012815 (5-Aminopentanal)

HMDB0012815
     RDKit          3D
5-Aminopentanal
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.0569    0.2349   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.8320   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.3194   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.3140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.7773   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069   -0.1033   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    0.0399   -1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.6205    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.0451   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    1.4170    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    1.4800   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8702    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0335   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    1.0154   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    0.8711    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -1.4306   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.3730    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    0.2785    0.5960 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  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0012815 (5-Aminopentanal)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      11.288   3.437   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                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0012815 (5-Aminopentanal)

COMPND    HMDB0012815
HETATM    1  N1  UNL     1       3.057   0.235  -0.124  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.753   0.832  -0.188  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.750  -0.319  -0.184  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.622   0.314  -0.254  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.698  -0.777  -0.250  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.007  -0.103  -0.313  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.588   0.040  -1.360  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.047  -0.620   0.473  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.431   0.045  -1.075  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.613   1.417   0.762  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.621   1.480  -1.053  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.813  -0.870   0.773  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.928  -1.034  -1.013  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.742   1.015  -1.089  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.762   0.871   0.709  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.517  -1.431  -1.141  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.604  -1.373   0.675  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.474   0.278   0.596  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    7   18
END
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SMILES for HMDB0012815 (5-Aminopentanal)

NCCCCC=O
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INCHI for HMDB0012815 (5-Aminopentanal)

InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Amino-pentanalChEBI
Chemical FormulaC5H11NO
Average Molecular Weight101.1469
Monoisotopic Molecular Weight101.084063979
IUPAC Name5-aminopentanal
Traditional Name5-aminopentanal
CAS Registry NumberNot Available
SMILES
NCCCCC=O
InChI Identifier
InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2
InChI KeySZBGXBOFCGNPEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
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 Solubility89.6 g/LALOGPS
logP-0.1ALOGPS
logP-0.34ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)17.62ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.13 m³·mol⁻¹ChemAxon
Polarizability11.74 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]+120.69931661259
DarkChem[M-H]-116.20731661259
DeepCCS[M+H]+128.44630932474
DeepCCS[M-H]-126.51630932474
DeepCCS[M-2H]-161.86230932474
DeepCCS[M+Na]+136.35630932474
AllCCS[M+H]+125.032859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.032859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-131.032859911
AllCCS[M+HCOO]-135.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.48 minutes32390414
Predicted by Siyang on May 30, 20228.33 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.13 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid295.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid552.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid298.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid87.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid259.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)709.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid599.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid53.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid615.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate847.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA472.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water263.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-AminopentanalNCCCCC=O1532.4Standard polar33892256
5-AminopentanalNCCCCC=O902.4Standard non polar33892256
5-AminopentanalNCCCCC=O952.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Aminopentanal,1TMS,isomer #1C[Si](C)(C)OC=CCCCN1134.3Semi standard non polar33892256
5-Aminopentanal,1TMS,isomer #1C[Si](C)(C)OC=CCCCN1155.6Standard non polar33892256
5-Aminopentanal,1TMS,isomer #1C[Si](C)(C)OC=CCCCN1719.6Standard polar33892256
5-Aminopentanal,1TMS,isomer #2C[Si](C)(C)NCCCCC=O1178.7Semi standard non polar33892256
5-Aminopentanal,1TMS,isomer #2C[Si](C)(C)NCCCCC=O1181.4Standard non polar33892256
5-Aminopentanal,1TMS,isomer #2C[Si](C)(C)NCCCCC=O1463.8Standard polar33892256
5-Aminopentanal,2TMS,isomer #1C[Si](C)(C)NCCCC=CO[Si](C)(C)C1345.3Semi standard non polar33892256
5-Aminopentanal,2TMS,isomer #1C[Si](C)(C)NCCCC=CO[Si](C)(C)C1379.6Standard non polar33892256
5-Aminopentanal,2TMS,isomer #1C[Si](C)(C)NCCCC=CO[Si](C)(C)C1404.3Standard polar33892256
5-Aminopentanal,2TMS,isomer #2C[Si](C)(C)N(CCCCC=O)[Si](C)(C)C1411.4Semi standard non polar33892256
5-Aminopentanal,2TMS,isomer #2C[Si](C)(C)N(CCCCC=O)[Si](C)(C)C1393.4Standard non polar33892256
5-Aminopentanal,2TMS,isomer #2C[Si](C)(C)N(CCCCC=O)[Si](C)(C)C1423.8Standard polar33892256
5-Aminopentanal,3TMS,isomer #1C[Si](C)(C)OC=CCCCN([Si](C)(C)C)[Si](C)(C)C1568.1Semi standard non polar33892256
5-Aminopentanal,3TMS,isomer #1C[Si](C)(C)OC=CCCCN([Si](C)(C)C)[Si](C)(C)C1564.8Standard non polar33892256
5-Aminopentanal,3TMS,isomer #1C[Si](C)(C)OC=CCCCN([Si](C)(C)C)[Si](C)(C)C1456.6Standard polar33892256
5-Aminopentanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN1366.2Semi standard non polar33892256
5-Aminopentanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN1379.2Standard non polar33892256
5-Aminopentanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN1863.6Standard polar33892256
5-Aminopentanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC=O1422.1Semi standard non polar33892256
5-Aminopentanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC=O1403.2Standard non polar33892256
5-Aminopentanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCCC=O1567.9Standard polar33892256
5-Aminopentanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC=CO[Si](C)(C)C(C)(C)C1769.9Semi standard non polar33892256
5-Aminopentanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC=CO[Si](C)(C)C(C)(C)C1804.4Standard non polar33892256
5-Aminopentanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC=CO[Si](C)(C)C(C)(C)C1665.5Standard polar33892256
5-Aminopentanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC=O)[Si](C)(C)C(C)(C)C1804.8Semi standard non polar33892256
5-Aminopentanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC=O)[Si](C)(C)C(C)(C)C1799.0Standard non polar33892256
5-Aminopentanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCCC=O)[Si](C)(C)C(C)(C)C1631.2Standard polar33892256
5-Aminopentanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2165.6Semi standard non polar33892256
5-Aminopentanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2158.4Standard non polar33892256
5-Aminopentanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1784.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminopentanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fc40d8f15799e4cc498f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Aminopentanal 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-Aminopentanal 10V, Positive-QTOFsplash10-0udr-9600000000-793d7c7ccafcb7c5cddf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 20V, Positive-QTOFsplash10-0f79-9200000000-f71fdc9ce79f736f82532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 40V, Positive-QTOFsplash10-052f-9000000000-cece466e9ce3c414ec722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 10V, Negative-QTOFsplash10-0udi-1900000000-c5057abb3b1d1b13ddeb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 20V, Negative-QTOFsplash10-0udi-5900000000-b874dc34477ac109b8ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 40V, Negative-QTOFsplash10-0006-9000000000-31dbceb5a448cc6d7b4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 10V, Negative-QTOFsplash10-0udi-0900000000-b2e34f8027b84f08da102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 20V, Negative-QTOFsplash10-001i-9300000000-4b6bcafb1667978a93ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 40V, Negative-QTOFsplash10-0006-9000000000-ef915c3db19a6fc795292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 10V, Positive-QTOFsplash10-0a59-9000000000-47d6c5d857fc9e5868ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 20V, Positive-QTOFsplash10-0a4l-9000000000-b07b9246317b8d144a612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Aminopentanal 40V, Positive-QTOFsplash10-0a4l-9000000000-4881802563798d1ee69c2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 IDFDB029179
KNApSAcK IDC00051882
Chemspider ID391944
KEGG Compound IDC12455
BioCyc IDCPD-12763
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443849
PDB IDNot Available
ChEBI ID31130
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Amiloride-sensitive amine oxidase [copper-containing]
General function:
Involved in copper ion binding
Specific function:
Catalyzes the degradation of compounds such as putrescine, histamine, spermine, and spermidine, substances involved in allergic and immune responses, cell proliferation, tissue differentiation, tumor formation, and possibly apoptosis. Placental DAO is thought to play a role in the regulation of the female reproductive function.
Gene Name:
ABP1
Uniprot ID:
P19801
Molecular weight:
85377.1
Enzyme Details
2. Membrane primary amine oxidase
General function:
Involved in copper ion binding
Specific function:
Cell adhesion protein that participates in lymphocyte recirculation by mediating the binding of lymphocytes to peripheral lymph node vascular endothelial cells in an L-selectin-independent fashion. Has a monoamine oxidase activity. May play a role in adipogenesis.
Gene Name:
AOC3
Uniprot ID:
Q16853
Molecular weight:
84621.27
Reactions
Cadaverine + Water + Oxygen → 5-Aminopentanal + Ammonia + Hydrogen peroxidedetails
Enzyme Details
3. Retina-specific copper amine oxidase
General function:
Involved in copper ion binding
Specific function:
Has a monoamine oxidase activity with substrate specificity for 2-phenylethylamine and tryptamine. May play a role in adipogenesis. May be a critical modulator of signal transmission in retina.
Gene Name:
AOC2
Uniprot ID:
O75106
Molecular weight:
80515.11
Reactions
Cadaverine + Water + Oxygen → 5-Aminopentanal + Ammonia + Hydrogen peroxidedetails