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Showing metabocard for 1-(3-Aminopropyl)-4-aminobutanal (HMDB0012135)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:19:48 UTC
Update Date2023-02-21 17:17:39 UTC
HMDB IDHMDB0012135
Secondary Accession Numbers
  • HMDB12135
Metabolite Identification
Common Name1-(3-Aminopropyl)-4-aminobutanal
Description1-(3-Aminopropyl)-4-aminobutanal is an intermediate in beta-alanine biosynthesis I. Beta-alanine is the only naturally occurring beta-amino acid - the amino group is at the β-position from the carboxylate group. It is formed in vivo by the degradation of dihydrouracil and carnosine. Beta-alanine is a component of the naturally occurring peptides carnosine and anserine and also of pantothenic acid (Vitamin B-5) which itself is a component of coenzyme A. In beta-alanine biosynthesis I pathway, 1 (3 Aminopropyl) 4 aminobutanal is generated from the hydrolysis of spermine and can be converted by spontaneous cyclization to 1-(3-aminopropyl)-pyrrolinium.
Structure
Data?1676999859
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)


  Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   10.5194   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069  -11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -9.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -7.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

HMDB0012135
     RDKit          3D
1-(3-Aminopropyl)-4-aminobutanal
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.0653   -1.0649    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.1126    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.2607   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.0495   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.8669   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.3866   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.2127   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.2862    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -0.4830   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.4759   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.9872    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.8925    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.6724   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7902    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.8984   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.8291    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.5610   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.6720    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.1363   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.1150    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.5694    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.4996   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.1943   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.2424    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    0.4527    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.2672    0.0821 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)


  Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   10.5194   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069  -11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -9.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -7.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012135

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCNCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2

> <INCHI_KEY>
JNZUMEMWAPJNLC-UHFFFAOYSA-N

> <FORMULA>
C7H16N2O

> <MOLECULAR_WEIGHT>
144.2147

> <EXACT_MASS>
144.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.385009941513673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-aminopropyl)amino]butanal

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.0848615440000005

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.791373889502061

> <JCHEM_PKA_STRONGEST_BASIC>
10.54549480143788

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
42.12219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-aminopropyl)amino]butanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

HMDB0012135
     RDKit          3D
1-(3-Aminopropyl)-4-aminobutanal
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.0653   -1.0649    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    0.1126    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.2607   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    1.0495   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.8669   -1.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    0.3866   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.2127   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.2862    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -0.4830   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.4759   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.9872    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.8925    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.6724   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    0.7902    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.8984   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.8291    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    1.5610   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.6720    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.1363   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.1150    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832   -0.5694    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -0.4996   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    1.1943   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.2424    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    0.4527    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3043    0.2672    0.0821 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

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      19.636 -16.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.406 -15.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.016 -19.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.476 -19.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.096 -16.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.786 -18.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.946 -15.634   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      12.706 -20.969   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      17.326 -18.302   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      22.716 -14.301   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    3    9                                                       
CONECT    7    2   10                                                       
CONECT    8    4                                                            
CONECT    9    5    6                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

COMPND    HMDB0012135
HETATM    1  N1  UNL     1       4.065  -1.065   0.821  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.348   0.113   0.435  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.975  -0.261  -0.149  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.327   1.049  -0.515  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.021   0.867  -1.091  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.877   0.387  -0.066  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.257   0.213  -0.674  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.176  -0.286   0.420  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.548  -0.483  -0.108  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.839  -1.476  -0.752  1.00  0.00           O  
HETATM   11  H1  UNL     1       5.043  -0.987   0.423  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.577  -1.893   0.448  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.870   0.672  -0.358  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.119   0.790   1.282  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.091  -0.898  -1.049  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.460  -0.829   0.636  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.999   1.561  -1.236  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.272   1.672   0.421  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.043   0.136  -1.837  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.910   1.115   0.777  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.483  -0.569   0.318  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.257  -0.500  -1.510  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.579   1.194  -1.060  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.819  -1.242   0.849  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.159   0.453   1.262  1.00  0.00           H  
HETATM   26  H16 UNL     1      -5.304   0.267   0.082  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

NCCCNCCCC=O
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INCHI for HMDB0012135 (1-(3-Aminopropyl)-4-aminobutanal)

InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(3-Aminopropylamino)butyraldehydeChEBI
4-[(3-Aminopropyl)amino]butanalHMDB
ABAPHMDB
N-(3-Aminopropyl)-4-aminobutanalHMDB
N-(3-Oxopropyl)-1,4-butanediamineHMDB
N-(3-Oxopropyl)-1,4-diaminobutaneHMDB
N-(4-Aminobutyl)-3-aminopropanalHMDB
N-(4-Aminobutyl)-aminopropanalHMDB
Spermidine monoaldehyde 1HMDB
Chemical FormulaC7H16N2O
Average Molecular Weight144.2147
Monoisotopic Molecular Weight144.126263144
IUPAC Name4-[(3-aminopropyl)amino]butanal
Traditional Name4-[(3-aminopropyl)amino]butanal
CAS Registry NumberNot Available
SMILES
NCCCNCCCC=O
InChI Identifier
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
InChI KeyJNZUMEMWAPJNLC-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
  • Secondary amine
  • Secondary aliphatic amine
  • 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
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 Solubility37.1 g/LALOGPS
logP-0.22ALOGPS
logP-1.1ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.12 m³·mol⁻¹ChemAxon
Polarizability17.39 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]+132.1431661259
DarkChem[M-H]-126.94831661259
DeepCCS[M+H]+137.630932474
DeepCCS[M-H]-135.51130932474
DeepCCS[M-2H]-171.37730932474
DeepCCS[M+Na]+146.2730932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(3-Aminopropyl)-4-aminobutanalNCCCNCCCC=O2055.7Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanalNCCCNCCCC=O1357.4Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanalNCCCNCCCC=O1335.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN1517.9Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN1549.5Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN2320.9Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #2C[Si](C)(C)NCCCNCCCC=O1577.4Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #2C[Si](C)(C)NCCCNCCCC=O1595.1Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #2C[Si](C)(C)NCCCNCCCC=O2040.2Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #3C[Si](C)(C)N(CCCN)CCCC=O1519.8Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #3C[Si](C)(C)N(CCCN)CCCC=O1520.9Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TMS,isomer #3C[Si](C)(C)N(CCCN)CCCC=O2408.1Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #1C[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C1714.5Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #1C[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C1790.0Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #1C[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C1915.5Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #2C[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C1634.8Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #2C[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C1709.7Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #2C[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C2157.5Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #3C[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C1746.9Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #3C[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C1774.0Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #3C[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C1887.6Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #4C[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C1686.0Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #4C[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C1739.0Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TMS,isomer #4C[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C1871.9Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C)[Si](C)(C)C1891.5Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C)[Si](C)(C)C1940.1Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #1C[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C)[Si](C)(C)C1874.8Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #2C[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C)[Si](C)(C)C1785.4Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #2C[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C)[Si](C)(C)C1918.8Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #2C[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C)[Si](C)(C)C1881.5Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #3C[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C)[Si](C)(C)C1901.5Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #3C[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C)[Si](C)(C)C1915.8Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TMS,isomer #3C[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C)[Si](C)(C)C1821.1Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TMS,isomer #1C[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2014.6Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TMS,isomer #1C[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2080.2Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TMS,isomer #1C[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1869.5Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN1752.7Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN1772.1Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN2426.0Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCC=O1811.2Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCC=O1808.3Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCC=O2081.7Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCN)CCCC=O1749.8Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCN)CCCC=O1741.5Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCN)CCCC=O2430.0Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C(C)(C)C2152.9Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C(C)(C)C2199.8Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCC=CO[Si](C)(C)C(C)(C)C2082.8Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C(C)(C)C2099.5Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C(C)(C)C2120.0Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=CCCN(CCCN)[Si](C)(C)C(C)(C)C2259.4Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C(C)(C)C2171.5Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C(C)(C)C2172.9Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCNCCCC=O)[Si](C)(C)C(C)(C)C2028.5Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C(C)(C)C2154.6Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C(C)(C)C2146.7Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCC=O)[Si](C)(C)C(C)(C)C2061.4Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2537.7Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2524.0Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2155.3Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2466.6Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2473.7Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCC=CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2188.1Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2536.4Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2454.9Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC=O)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2128.6Standard polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.6Semi standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2748.9Standard non polar33892256
1-(3-Aminopropyl)-4-aminobutanal,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2232.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-01ceed09fc7824bd43042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 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-(3-Aminopropyl)-4-aminobutanal 10V, Positive-QTOFsplash10-004j-1900000000-e7ee3afef0ed6bb8ef332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 20V, Positive-QTOFsplash10-05i4-9400000000-cc1d08ec5dc6a5ea8e6a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 40V, Positive-QTOFsplash10-052f-9000000000-ed2dc3aae40942bc6a6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 10V, Negative-QTOFsplash10-0006-0900000000-67e684301d8904fd8e822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 20V, Negative-QTOFsplash10-0006-2900000000-23f91c33afd4166dded12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 40V, Negative-QTOFsplash10-0006-9000000000-c2024785b3400b73c49c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 10V, Positive-QTOFsplash10-0002-6900000000-132f7cff55b6745367832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 20V, Positive-QTOFsplash10-00e9-9100000000-51afc1d3b1822b972db22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 40V, Positive-QTOFsplash10-0006-9000000000-06db2a48ebbc6537ae052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 10V, Negative-QTOFsplash10-0006-0900000000-06eb4301061bc014635d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 20V, Negative-QTOFsplash10-0006-1900000000-d7a89551712a60b234632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-4-aminobutanal 40V, Negative-QTOFsplash10-00kf-9000000000-da257bc6c87c04432cdc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB028797
KNApSAcK IDNot Available
Chemspider ID14496796
KEGG Compound IDNot Available
BioCyc IDCPD-6121
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19913541
PDB IDNot Available
ChEBI ID51824
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