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Showing metabocard for Dehydrospermidine (HMDB0012925)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:58 UTC
Update Date2023-02-21 17:17:51 UTC
HMDB IDHMDB0012925
Secondary Accession Numbers
  • HMDB12925
Metabolite Identification
Common NameDehydrospermidine
DescriptionDehydrospermidine belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group. Dehydrospermidine has been detected, but not quantified in, several different foods, such as pasta, common sages (Salvia officinalis), bog bilberries (Vaccinium uliginosum), common wheats (Triticum aestivum), and yellow wax beans (Phaseolus vulgaris). This could make dehydrospermidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydrospermidine.
Structure
Data?1676999871
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012925 (Dehydrospermidine)


  Mrv1652303102016472D          

 10  9  0  0  0  0            999 V2000
   11.1540  -15.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790  -15.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289  -13.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538  -13.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6912  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1037  -12.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287  -12.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012925 (Dehydrospermidine)

HMDB0060275
     RDKit          3D
N-[(E)-4-Ammoniobutylidene]propane-1,3-diaminium
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.2560    1.1133   -0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.2169   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.4578   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.2754    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.4872    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.3959    1.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.5832    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.2200    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -0.0437    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.6807   -0.8826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.7680   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    1.4719   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.3666   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.9251    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.1941   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.5091   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9199    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    0.7810    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.7160   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -1.6653    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.2710    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.0852   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.2879    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.1425    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    0.2875    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.2377   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.0189   -1.6389 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0012925 (Dehydrospermidine)


  Mrv1652303102016472D          

 10  9  0  0  0  0            999 V2000
   11.1540  -15.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790  -15.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164  -14.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289  -13.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4538  -13.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8662  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6912  -12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1037  -12.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9287  -12.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012925

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC\C=N\CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+

> <INCHI_KEY>
YAVLYBVKPXLZEQ-UXBLZVDNSA-N

> <FORMULA>
C7H17N3

> <MOLECULAR_WEIGHT>
143.23

> <EXACT_MASS>
143.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89585800700923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(4-aminobutylidene)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.2811043586666666

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.366991077088812

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
44.301399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydrospermidine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012925 (Dehydrospermidine)

HMDB0060275
     RDKit          3D
N-[(E)-4-Ammoniobutylidene]propane-1,3-diaminium
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.2560    1.1133   -0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -0.2169   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.4578   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.2754    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.4872    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -0.3959    1.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.5832    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.2200    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -0.0437    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.6807   -0.8826 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.7680   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    1.4719   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.3666   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.9251    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.1941   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.5091   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.9199    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    0.7810    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.7160   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -1.6653    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -0.2710    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.0852   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.2879    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.1425    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438    0.2875    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    1.2377   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.0189   -1.6389 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
M  END
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PDB for HMDB0012925 (Dehydrospermidine)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0      20.821 -28.240   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      22.361 -28.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.131 -26.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.671 -26.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.441 -25.572   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      26.980 -25.572   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      27.750 -24.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.290 -24.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.060 -22.906   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      31.600 -22.906   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0012925 (Dehydrospermidine)

COMPND    HMDB0060275
HETATM    1  N1  UNL     1       4.256   1.113  -0.108  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.021  -0.217  -0.618  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.544  -0.458  -0.894  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.824  -0.275   0.425  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.361  -0.487   0.281  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.385  -0.396   1.293  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.812  -0.583   1.257  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.422   0.220   0.117  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.933  -0.044   0.162  1.00  0.00           C  
HETATM   10  N3  UNL     1      -4.566   0.681  -0.883  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.485   1.768  -0.272  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.195   1.472  -0.296  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.628  -0.367  -1.516  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.290  -0.925   0.211  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.148   0.194  -1.674  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.439  -1.509  -1.193  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.255  -0.920   1.191  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.950   0.781   0.781  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.052  -0.716  -0.680  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.991  -1.665   1.094  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.251  -0.271   2.220  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.987  -0.085  -0.833  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.230   1.288   0.286  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.071  -1.142   0.109  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.344   0.287   1.130  1.00  0.00           H  
HETATM   26  H16 UNL     1      -5.379   1.238  -0.627  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.974   1.019  -1.639  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    6   19
CONECT    6    7
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26   27
END
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SMILES for HMDB0012925 (Dehydrospermidine)

NCCC\C=N\CCCN
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INCHI for HMDB0012925 (Dehydrospermidine)

InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N,C-Di(3-aminopropyl)-imineHMDB
N-(4-Aminobutylidene)-N-(3-aminopropyl)amineHMDB
DehydrospermidineChEBI
Chemical FormulaC7H17N3
Average Molecular Weight143.23
Monoisotopic Molecular Weight143.142247559
IUPAC Name(E)-(4-aminobutylidene)(3-aminopropyl)amine
Traditional Namedehydrospermidine
CAS Registry NumberNot Available
SMILES
NCCC\C=N\CCCN
InChI Identifier
InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+
InChI KeyYAVLYBVKPXLZEQ-UXBLZVDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentShiff bases
Alternative Parents
Substituents
  • Shiff base
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
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 Solubility1.89 g/LALOGPS
logP-0.07ALOGPS
logP-1.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)10.37ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.4 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.3 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.14730932474
DeepCCS[M-H]-129.72730932474
DeepCCS[M-2H]-166.17330932474
DeepCCS[M+Na]+141.1530932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-137.232859911
AllCCS[M+HCOO]-139.932859911

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, 2022.1.12 minutes32390414
Predicted by Siyang on May 30, 20228.0597 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.95 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid462.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DehydrospermidineNCCC\C=N\CCCN1933.7Standard polar33892256
DehydrospermidineNCCC\C=N\CCCN1351.1Standard non polar33892256
DehydrospermidineNCCC\C=N\CCCN1291.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydrospermidine,1TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN1549.1Semi standard non polar33892256
Dehydrospermidine,1TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN1532.3Standard non polar33892256
Dehydrospermidine,1TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN2542.2Standard polar33892256
Dehydrospermidine,1TMS,isomer #2C[Si](C)(C)NCCC/N=C/CCCN1548.2Semi standard non polar33892256
Dehydrospermidine,1TMS,isomer #2C[Si](C)(C)NCCC/N=C/CCCN1535.7Standard non polar33892256
Dehydrospermidine,1TMS,isomer #2C[Si](C)(C)NCCC/N=C/CCCN2535.0Standard polar33892256
Dehydrospermidine,2TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C1687.5Semi standard non polar33892256
Dehydrospermidine,2TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C1769.6Standard non polar33892256
Dehydrospermidine,2TMS,isomer #1C[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C2052.7Standard polar33892256
Dehydrospermidine,2TMS,isomer #2C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C1737.8Semi standard non polar33892256
Dehydrospermidine,2TMS,isomer #2C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C1784.0Standard non polar33892256
Dehydrospermidine,2TMS,isomer #2C[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C2512.1Standard polar33892256
Dehydrospermidine,2TMS,isomer #3C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C1728.8Semi standard non polar33892256
Dehydrospermidine,2TMS,isomer #3C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C1784.7Standard non polar33892256
Dehydrospermidine,2TMS,isomer #3C[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C2497.7Standard polar33892256
Dehydrospermidine,3TMS,isomer #1C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C1826.5Semi standard non polar33892256
Dehydrospermidine,3TMS,isomer #1C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C1974.9Standard non polar33892256
Dehydrospermidine,3TMS,isomer #1C[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C)[Si](C)(C)C1950.5Standard polar33892256
Dehydrospermidine,3TMS,isomer #2C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C1825.5Semi standard non polar33892256
Dehydrospermidine,3TMS,isomer #2C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C1974.0Standard non polar33892256
Dehydrospermidine,3TMS,isomer #2C[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C1948.4Standard polar33892256
Dehydrospermidine,4TMS,isomer #1C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2064.2Semi standard non polar33892256
Dehydrospermidine,4TMS,isomer #1C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2145.4Standard non polar33892256
Dehydrospermidine,4TMS,isomer #1C[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1869.4Standard polar33892256
Dehydrospermidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN1764.2Semi standard non polar33892256
Dehydrospermidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN1746.6Standard non polar33892256
Dehydrospermidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN2622.3Standard polar33892256
Dehydrospermidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN1758.2Semi standard non polar33892256
Dehydrospermidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN1743.2Standard non polar33892256
Dehydrospermidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN2614.3Standard polar33892256
Dehydrospermidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C2108.3Semi standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C2137.8Standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN[Si](C)(C)C(C)(C)C2161.3Standard polar33892256
Dehydrospermidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C2148.6Semi standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C2156.5Standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN)[Si](C)(C)C(C)(C)C2479.7Standard polar33892256
Dehydrospermidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C2140.9Semi standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C2158.0Standard non polar33892256
Dehydrospermidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC/N=C/CCCN)[Si](C)(C)C(C)(C)C2470.9Standard polar33892256
Dehydrospermidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2500.7Semi standard non polar33892256
Dehydrospermidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2511.2Standard non polar33892256
Dehydrospermidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC/N=C/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2217.1Standard polar33892256
Dehydrospermidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2490.9Semi standard non polar33892256
Dehydrospermidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2513.3Standard non polar33892256
Dehydrospermidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2216.1Standard polar33892256
Dehydrospermidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2846.4Semi standard non polar33892256
Dehydrospermidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2787.5Standard non polar33892256
Dehydrospermidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC/C=N/CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2249.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-505f9c80a679bd16f7712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrospermidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydrospermidine 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 - Dehydrospermidine 10V, Positive-QTOFsplash10-004l-0900000000-9f8f47dc007df4c19e6e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Positive-QTOFsplash10-00fr-9600000000-06367d77cdd01b7c6c832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Positive-QTOFsplash10-0abc-9000000000-93ad060b8498d67215a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Negative-QTOFsplash10-0006-1900000000-51b89d56d7db384151842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Negative-QTOFsplash10-000f-6900000000-9258a0b2252bc240ac7f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Negative-QTOFsplash10-00ku-9000000000-a9368da01374c59e36752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Positive-QTOFsplash10-004l-4900000000-cfcc77aa5e39a02b71da2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Positive-QTOFsplash10-06z9-9400000000-b2a87f751e79fa08908c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Positive-QTOFsplash10-05fr-9100000000-fc7c4dba4cc98484fc492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 10V, Negative-QTOFsplash10-0006-0900000000-60b227258cd5adcb4e9a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 20V, Negative-QTOFsplash10-0006-2900000000-143a555702b61d75b79c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrospermidine 40V, Negative-QTOFsplash10-0006-9000000000-6b1d4b9eefe191bc7cd22021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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

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 IDFDB029209
KNApSAcK IDNot Available
Chemspider ID21865491
KEGG Compound IDC15853
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID48007
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