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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:43 UTC

Update Date

2023-02-21 17:17:43 UTC

HMDB ID

HMDB0012189

Secondary Accession Numbers

HMDB12189

Metabolite Identification

Common Name

Aminopropylcadaverine

Description

Aminopropylcadaverine,a polyamine, is the final product of aminopropylcadaverine biosynthesis pathway. Polyamines are important for cell growth and are believed to be involved in many processes including DNA, RNA, and protein synthesis, as well as membrane integrity and resistance to stress, to name a few. Cadaverine and aminopropylcadaverine are alternative polyamines that can at least partially substitute for purtrescine and spermidine, the primary polyamines found in E. coli. Lysine is decarboxylated to form cadaverine which is then converted to aminopropylcadaverine by the aminopropyltransferase, SpeE.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0012189
     RDKit          3D
Aminopropylcadaverine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.3757    1.2741   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.2018   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.5538    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.6768    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.1710   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.1942    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.3541   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -0.4959   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.3460   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4528   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    0.9166    1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.1367    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    1.0012    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.6341   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.4473   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -1.0276    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.1506    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.4247   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.1085    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.6857   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0324   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.6754    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.6769    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1956   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.3166   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -0.9171    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.2959   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.7239   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    2.1446   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.1011    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.5259    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.1868    0.9882 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  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HMDB0012189
     RDKit          3D
Aminopropylcadaverine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.3757    1.2741   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.2018   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.5538    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.6768    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.1710   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.1942    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.3541   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -0.4959   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.3460   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4528   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    0.9166    1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.1367    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    1.0012    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.6341   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.4473   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -1.0276    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.1506    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.4247   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.1085    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.6857   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0324   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.6754    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.6769    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1956   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.3166   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -0.9171    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.2959   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.7239   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    2.1446   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.1011    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.5259    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.1868    0.9882 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  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

COMPND    HMDB0012189
HETATM    1  N1  UNL     1       4.376   1.274  -0.189  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.491   0.202  -0.588  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.995  -0.554   0.626  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.069  -1.677   0.253  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.844  -1.171  -0.494  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.094  -0.194   0.376  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.072   0.354  -0.205  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.177  -0.496  -0.426  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.284   0.346  -1.041  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.617   1.453  -0.085  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.063   0.917   1.164  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.841   2.137   0.038  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.002   1.001   0.578  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.612   0.634  -1.112  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.040  -0.447  -1.293  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.882  -1.028   1.114  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.588   0.151   1.360  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.625  -2.425  -0.322  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.691  -2.108   1.216  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.100  -0.686  -1.448  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.171  -2.032  -0.683  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.191  -0.675   1.343  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.760   0.677   0.648  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.983   1.196  -0.766  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.995  -1.317  -1.154  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.545  -0.917   0.516  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.168  -0.296  -1.229  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.931   0.724  -2.019  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.387   2.145  -0.513  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.730   2.101   0.131  1.00  0.00           H  
HETATM   31  H20 UNL     1      -3.273   0.526   1.714  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.764   0.187   0.988  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END

HMDB0012189
     RDKit          3D
Aminopropylcadaverine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.3757    1.2741   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.2018   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -0.5538    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.6768    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.1710   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -0.1942    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.3541   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769   -0.4959   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    0.3460   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4528   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    0.9166    1.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.1367    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    1.0012    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.6341   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.4473   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -1.0276    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    0.1506    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -2.4247   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -2.1085    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.6857   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.0324   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.6754    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.6769    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1956   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.3166   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -0.9171    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.2959   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.7239   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    2.1446   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.1011    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.5259    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    0.1868    0.9882 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  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Apcad	ChEBI
N-(3-Aminopropyl)-1,5-pentanediamine	ChEBI
N-(3-Aminopropyl)cadaverine	ChEBI
N-3-Aminopropyl-1,5-diaminopentane	ChEBI

Chemical Formula

C₈H₂₁N₃

Average Molecular Weight

159.2724

Monoisotopic Molecular Weight

159.173547687

IUPAC Name

(5-aminopentyl)(3-aminopropyl)amine

Traditional Name

aminopropylcadaverine

CAS Registry Number

56-19-9

SMILES

NCCCCCNCCCN

InChI Identifier

InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2

InChI Key

QZBYOYPROVGOGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:64860 )
polyazaalkane (CHEBI:64860 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012189)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Aminopropylcadaverine Biosynthesis (PathBank: SMP0002053)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	-0.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	10.9	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.57 m³·mol⁻¹	ChemAxon
Polarizability	20.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.701	31661259
DarkChem	[M-H]-	133.322	31661259
DeepCCS	[M+H]+	139.672	30932474
DeepCCS	[M-H]-	137.082	30932474
DeepCCS	[M-2H]-	173.391	30932474
DeepCCS	[M+Na]+	148.532	30932474
AllCCS	[M+H]+	135.4	32859911
AllCCS	[M+H-H2O]+	131.7	32859911
AllCCS	[M+NH4]+	138.9	32859911
AllCCS	[M+Na]+	139.9	32859911
AllCCS	[M-H]-	139.7	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminopropylcadaverine	NCCCCCNCCCN	2147.7	Standard polar	33892256
Aminopropylcadaverine	NCCCCCNCCCN	1517.3	Standard non polar	33892256
Aminopropylcadaverine	NCCCCCNCCCN	1414.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aminopropylcadaverine,1TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN	1734.3	Semi standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN	1748.4	Standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN	2669.5	Standard polar	33892256
Aminopropylcadaverine,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCCN	1725.5	Semi standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCCN	1751.5	Standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCCN	2664.9	Standard polar	33892256
Aminopropylcadaverine,1TMS,isomer #3	C[Si](C)(C)N(CCCN)CCCCCN	1640.4	Semi standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #3	C[Si](C)(C)N(CCCN)CCCCCN	1690.9	Standard non polar	33892256
Aminopropylcadaverine,1TMS,isomer #3	C[Si](C)(C)N(CCCN)CCCCCN	3031.2	Standard polar	33892256
Aminopropylcadaverine,2TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C	1897.3	Semi standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C	2025.8	Standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #1	C[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C	2151.4	Standard polar	33892256
Aminopropylcadaverine,2TMS,isomer #2	C[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C	1945.6	Semi standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #2	C[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C	1973.4	Standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #2	C[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C	2585.4	Standard polar	33892256
Aminopropylcadaverine,2TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C	1803.6	Semi standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C	1912.9	Standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C	2496.6	Standard polar	33892256
Aminopropylcadaverine,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C	1929.8	Semi standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C	1973.1	Standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #4	C[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C	2580.3	Standard polar	33892256
Aminopropylcadaverine,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C	1827.1	Semi standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C	1910.1	Standard non polar	33892256
Aminopropylcadaverine,2TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C	2519.6	Standard polar	33892256
Aminopropylcadaverine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C)[Si](C)(C)C	2076.7	Semi standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C)[Si](C)(C)C	2186.5	Standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C)[Si](C)(C)C	2051.7	Standard polar	33892256
Aminopropylcadaverine,3TMS,isomer #2	C[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	1921.0	Semi standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #2	C[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2136.2	Standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #2	C[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2059.7	Standard polar	33892256
Aminopropylcadaverine,3TMS,isomer #3	C[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2066.4	Semi standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #3	C[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2181.7	Standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #3	C[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2045.4	Standard polar	33892256
Aminopropylcadaverine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C)[Si](C)(C)C	2014.9	Semi standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C)[Si](C)(C)C	2126.2	Standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #4	C[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C)[Si](C)(C)C	2392.5	Standard polar	33892256
Aminopropylcadaverine,3TMS,isomer #5	C[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2059.2	Semi standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #5	C[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2136.0	Standard non polar	33892256
Aminopropylcadaverine,3TMS,isomer #5	C[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2408.0	Standard polar	33892256
Aminopropylcadaverine,4TMS,isomer #1	C[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2287.7	Semi standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #1	C[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2333.9	Standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #1	C[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2001.2	Standard polar	33892256
Aminopropylcadaverine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2136.4	Semi standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2296.0	Standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2030.1	Standard polar	33892256
Aminopropylcadaverine,4TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2143.0	Semi standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2304.2	Standard non polar	33892256
Aminopropylcadaverine,4TMS,isomer #3	C[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2028.2	Standard polar	33892256
Aminopropylcadaverine,5TMS,isomer #1	C[Si](C)(C)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2384.3	Semi standard non polar	33892256
Aminopropylcadaverine,5TMS,isomer #1	C[Si](C)(C)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2435.8	Standard non polar	33892256
Aminopropylcadaverine,5TMS,isomer #1	C[Si](C)(C)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	1991.4	Standard polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN	1944.0	Semi standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN	1936.3	Standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN	2698.9	Standard polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCCN	1940.7	Semi standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCCN	1940.6	Standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCCN	2697.5	Standard polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN	1892.1	Semi standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN	1884.7	Standard non polar	33892256
Aminopropylcadaverine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN	3087.0	Standard polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C(C)(C)C	2346.7	Semi standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C(C)(C)C	2376.8	Standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCCNCCCN[Si](C)(C)C(C)(C)C	2261.3	Standard polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C(C)(C)C	2368.1	Semi standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C(C)(C)C	2343.0	Standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN)[Si](C)(C)C(C)(C)C	2540.1	Standard polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2295.2	Semi standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2317.8	Standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN)[Si](C)(C)C(C)(C)C	2510.6	Standard polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C(C)(C)C	2348.6	Semi standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C(C)(C)C	2349.3	Standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCNCCCCCN)[Si](C)(C)C(C)(C)C	2537.9	Standard polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C(C)(C)C	2315.2	Semi standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C(C)(C)C	2318.7	Standard non polar	33892256
Aminopropylcadaverine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN)[Si](C)(C)C(C)(C)C	2529.2	Standard polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2750.1	Semi standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.9	Standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2329.1	Standard polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.2	Semi standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.9	Standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2361.6	Standard polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2747.2	Semi standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.4	Standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2327.7	Standard polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2675.6	Semi standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.6	Standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCN)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2520.8	Standard polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.7	Semi standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2657.6	Standard non polar	33892256
Aminopropylcadaverine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2530.8	Standard polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.7	Semi standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.6	Standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2385.8	Standard polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.8	Semi standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.8	Standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2435.8	Standard polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.7	Semi standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.4	Standard non polar	33892256
Aminopropylcadaverine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2434.7	Standard polar	33892256
Aminopropylcadaverine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3387.3	Semi standard non polar	33892256
Aminopropylcadaverine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.8	Standard non polar	33892256
Aminopropylcadaverine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2487.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopropylcadaverine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9200000000-150dbf6e56c849e291e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aminopropylcadaverine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 10V, Positive-QTOF	splash10-01ox-1900000000-a128aaacba738efa9770	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 20V, Positive-QTOF	splash10-002o-8900000000-df1ace1cfe224ef74745	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 40V, Positive-QTOF	splash10-0a4u-9100000000-8580856432f806eb8ae8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 10V, Negative-QTOF	splash10-0a4i-0900000000-13aa39d1e12262059dba	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 20V, Negative-QTOF	splash10-0a4i-2900000000-41499c4d711c1b42338b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 40V, Negative-QTOF	splash10-0fl3-9200000000-f9c32571b31f3c103586	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 10V, Negative-QTOF	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 20V, Negative-QTOF	splash10-0a4i-0900000000-71e60581e7c8c6d71d73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 40V, Negative-QTOF	splash10-00dl-9000000000-dfa02465a891f71be69c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 10V, Positive-QTOF	splash10-03di-3900000000-8fac166fde506890194c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 20V, Positive-QTOF	splash10-014i-9100000000-246b12d853e43d3e8ba5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aminopropylcadaverine 40V, Positive-QTOF	splash10-0a4l-9000000000-20becf704a1e9cf8689c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028841

KNApSAcK ID

Not Available

Chemspider ID

58969

KEGG Compound ID

C16565

BioCyc ID

CPD0-1065

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65523

PDB ID

Not Available

ChEBI ID

64860

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Spermidine synthase

General function:: Involved in catalytic activity
Specific function:: Catalyzes the production of spermidine from putrescine and decarboxylated S-adenosylmethionine (dcSAM). Has a strong preference for putrescine as substrate, and has very low activity towards 1,3-diaminopropane. Has extremely low activity towards spermidine.
Gene Name:: SRM
Uniprot ID:: P19623
Molecular weight:: 33824.455

Reactions

S-Adenosylmethioninamine + Cadaverine → 5'-Methylthioadenosine + Aminopropylcadaverine	details

Showing metabocard for Aminopropylcadaverine (HMDB0012189)

MOL for HMDB0012189 (Aminopropylcadaverine)

3D MOL for HMDB0012189 (Aminopropylcadaverine)

3D SDF for HMDB0012189 (Aminopropylcadaverine)

3D-SDF for HMDB0012189 (Aminopropylcadaverine)

PDB for HMDB0012189 (Aminopropylcadaverine)

3D PDB for HMDB0012189 (Aminopropylcadaverine)

SMILES for HMDB0012189 (Aminopropylcadaverine)

INCHI for HMDB0012189 (Aminopropylcadaverine)

Structure for HMDB0012189 (Aminopropylcadaverine)

3D Structure for HMDB0012189 (Aminopropylcadaverine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions