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Showing metabocard for 1-Piperidinecarboxaldehyde (HMDB0031702)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:56 UTC
Update Date2023-02-21 17:21:12 UTC
HMDB IDHMDB0031702
Secondary Accession Numbers
  • HMDB31702
Metabolite Identification
Common Name1-Piperidinecarboxaldehyde
Description1-Piperidinecarboxaldehyde belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-Piperidinecarboxaldehyde has been detected, but not quantified in, herbs and spices and pepper (spice). This could make 1-piperidinecarboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Piperidinecarboxaldehyde.
Structure
Data?1677000072
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031702 (1-Piperidinecarboxaldehyde)


  Mrv0541 02231217262D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031702 (1-Piperidinecarboxaldehyde)

HMDB0031702
     RDKit          3D
1-Piperidinecarboxaldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0144    0.9875    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.0839    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.0696   -0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.1927   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.1980   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.1383    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.2076    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.2850   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0302    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    1.4136   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    1.9938    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.1876    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.2046   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    0.4895    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.0693    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -1.6586    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.9228   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -2.1183    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.4989   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0031702 (1-Piperidinecarboxaldehyde)


  Mrv0541 02231217262D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031702

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
FEWLNYSYJNLUOO-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.1576

> <EXACT_MASS>
113.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.49722747990726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.2187312269999998

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.010242103300390992

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.910799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031702 (1-Piperidinecarboxaldehyde)

HMDB0031702
     RDKit          3D
1-Piperidinecarboxaldehyde
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0144    0.9875    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.0839    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.0696   -0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.1927   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.1980   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.1383    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.2076    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.2850   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0302    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    1.4136   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    1.9938    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943    2.1876    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.2046   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    0.4895    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.0693    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -1.6586    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.9228   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -2.1183    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.4989   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0031702 (1-Piperidinecarboxaldehyde)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031702 (1-Piperidinecarboxaldehyde)

COMPND    HMDB0031702
HETATM    1  O1  UNL     1       3.014   0.987   0.481  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.398  -0.084   0.329  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.081  -0.070  -0.175  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.474   1.193  -0.503  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.008   1.198  -0.352  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.543   0.138   0.555  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.963  -1.208   0.388  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.310  -1.285  -0.375  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.844  -1.030   0.572  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.762   1.414  -1.569  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.959   1.994   0.094  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.294   2.188   0.104  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.497   1.205  -1.362  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.482   0.489   1.611  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.650   0.069   0.336  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.799  -1.659   1.411  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.688  -1.923  -0.099  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.926  -2.118   0.021  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.156  -1.499  -1.466  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    8
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19
END
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SMILES for HMDB0031702 (1-Piperidinecarboxaldehyde)

O=CN1CCCCC1
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INCHI for HMDB0031702 (1-Piperidinecarboxaldehyde)

InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Formyl-piperidineHMDB
1-FormylpiperidineHMDB
1-PiperidinecarbaldehydeHMDB
FormylpiperidineHMDB
FPIHMDB
N-FormylpiperidinHMDB
N-FormylpiperidineHMDB
NFPHMDB
Piperidine-1-carbaldehydeHMDB
Piperidine-1-carboxaldehydeHMDB
Piperidine-N-carbaldehydeHMDB
PiperidinoformamideHMDB
Chemical FormulaC6H11NO
Average Molecular Weight113.1576
Monoisotopic Molecular Weight113.084063979
IUPAC Namepiperidine-1-carbaldehyde
Traditional NameN-formylpiperidine
CAS Registry Number2591-86-8
SMILES
O=CN1CCCCC1
InChI Identifier
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
InChI KeyFEWLNYSYJNLUOO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility45820 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility282 g/LALOGPS
logP0.21ALOGPS
logP0.22ChemAxon
logS0.4ALOGPS
pKa (Strongest Basic)-0.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.91 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.84931661259
DarkChem[M-H]-116.33931661259
DeepCCS[M+H]+131.38730932474
DeepCCS[M-H]-129.17530932474
DeepCCS[M-2H]-164.830932474
DeepCCS[M+Na]+139.74830932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.432859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-124.032859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-129.432859911

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, 2022.2.35 minutes32390414
Predicted by Siyang on May 30, 20229.5207 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid58.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid951.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid106.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.0 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 Acid347.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)365.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid684.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid199.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid962.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid209.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid266.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate721.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA308.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water167.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PiperidinecarboxaldehydeO=CN1CCCCC11717.5Standard polar33892256
1-PiperidinecarboxaldehydeO=CN1CCCCC11043.2Standard non polar33892256
1-PiperidinecarboxaldehydeO=CN1CCCCC11123.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidinecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tl-9100000000-e183ada71e51a66ec2cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidinecarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Piperidinecarboxaldehyde 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 - 1-Piperidinecarboxaldehyde 10V, Positive-QTOFsplash10-03di-1900000000-dc6e52d7c0eb84202af02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 20V, Positive-QTOFsplash10-03di-5900000000-8259fe0c8812926f970b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 40V, Positive-QTOFsplash10-05mo-9000000000-87038b08555d5bb39f192015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 10V, Negative-QTOFsplash10-03di-0900000000-666b903bfaba6dc0a5702015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 20V, Negative-QTOFsplash10-03di-4900000000-1086eb16875b7ea599182015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-0833b6f48ca3717e2aa02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 10V, Negative-QTOFsplash10-03di-2900000000-54942f5cc602b607b8a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 20V, Negative-QTOFsplash10-03di-4900000000-6029255a64db03c1dc972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 40V, Negative-QTOFsplash10-000x-9000000000-f4445fe166ced9e7eee62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 10V, Positive-QTOFsplash10-03di-3900000000-b42d47055db85a9315fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 20V, Positive-QTOFsplash10-02ad-9100000000-86ac1f1104603a5340ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Piperidinecarboxaldehyde 40V, Positive-QTOFsplash10-0a4i-9000000000-ca450a0db67c9daea0012021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB04113
Phenol Explorer Compound IDNot Available
FooDB IDFDB008365
KNApSAcK IDNot Available
Chemspider ID16486
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17429
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1335561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Alcohol dehydrogenase 1C
General function:
Involved in zinc ion binding
Specific function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
Molecular weight:
39867.27
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]