Hmdb loader

Showing metabocard for Spermine (HMDB0001256)

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enzymes (24)transporters (2) Show 26 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:33 UTC
HMDB IDHMDB0001256
Secondary Accession Numbers
  • HMDB01256
Metabolite Identification
Common NameSpermine
DescriptionSpermine, also known as gerontine or musculamine, 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. The resultin N-carbamoylputrescine is acted on by a hydrolase to split off urea group, leaving putrescine. The precursor for synthesis of spermine is the amino acid ornithine. The intermediate is spermidine. Spermine is a drug. Spermine exists in all living species, ranging from bacteria to humans. 5'-methylthioadenosine and spermine can be biosynthesized from S-adenosylmethioninamine and spermidine through its interaction with the enzyme spermine synthase. Another pathway in plants starts with decarboxylation of L-arginine to produce agmatine. In humans, spermine is involved in spermidine and spermine biosynthesis. Outside of the human body, spermine is found, on average, in the highest concentration in oats. Spermine has also been detected, but not quantified in several different foods, such as sapodilla, mexican groundcherries, cloves, sourdocks, and sunflowers. This could make spermine a potential biomarker for the consumption of these foods. This decarboxylation gives putrescine. The name spermin was first used by the German chemists Ladenburg and Abel in 1888, and the correct structure of spermine was not finally established until 1926, simultaneously in England (by Dudley, Rosenheim, and Starling) and Germany (by Wrede et al.). In one pathway L-glutamine is the precursor to L-ornithine, after which the synthesis of spermine from L-ornithine follows the same pathway as in animals. Spermine is a potentially toxic compound.
Structure
Data?1676999733
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001256 (Spermine)

127
  Mrv1652309042000202D          

 14 13  0  0  0  0            999 V2000
    4.9504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001256 (Spermine)

HMDB0001256
     RDKit          3D
Spermine
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.9451    0.8520    0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.0105   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7449    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.6107    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.7655   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.0411    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.9997   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.8923   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    1.3441    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.4168    1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.1930    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -0.5426   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.7988    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -1.5189   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.4245    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    0.2866    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7932   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.6575   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.3489    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.0456    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.1743    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.3064   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.3354   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.5757    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.6924    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.6135   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    0.3921   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    2.6142   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.6220    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.1972    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.8300   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.5601    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    1.1709    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.3448    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.5562   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.0206   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -1.4293    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    0.1586    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9311   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -1.9846   -1.5725 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
M  END
Download

3D SDF for HMDB0001256 (Spermine)

127
  Mrv1652309042000202D          

 14 13  0  0  0  0            999 V2000
    4.9504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001256

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

> <INCHI_KEY>
PFNFFQXMRSDOHW-UHFFFAOYSA-N

> <FORMULA>
C10H26N4

> <MOLECULAR_WEIGHT>
202.3402

> <EXACT_MASS>
202.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.694691643339382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.799251803165692

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.558200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spermine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001256 (Spermine)

HMDB0001256
     RDKit          3D
Spermine
 40 39  0  0  0  0  0  0  0  0999 V2000
    5.9451    0.8520    0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900   -0.0105   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -0.7449    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -1.6107    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.7655   -0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.0411    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.9997   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.8923   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    1.3441    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    0.4168    1.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.1930    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -0.5426   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.7988    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -1.5189   -1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.4245    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    0.2866    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -0.7932   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.6575   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -1.3489    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.0456    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.1743    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.3064   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.3354   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.5757    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.6924    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.6135   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    0.3921   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    2.6142   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.6220    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.1972    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.8300   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.5601    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    1.1709    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.3448    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.5562   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.0206   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -1.4293    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    0.1586    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9311   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495   -1.9846   -1.5725 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
M  END
Download

PDB for HMDB0001256 (Spermine)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 127                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       9.241   0.385   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      15.909  -0.385   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       3.907   0.385   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      21.243  -0.385   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.908   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.242  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.575  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.907  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.243   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.574   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.240  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909   0.385   0.000  0.00  0.00           C+0
CONECT    1    7    9                                                       
CONECT    2    8   10                                                       
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    1    5                                                       
CONECT    8    2    6                                                       
CONECT    9    1   11                                                       
CONECT   10    2   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13    3   11                                                       
CONECT   14    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0001256 (Spermine)

COMPND    HMDB0001256
HETATM    1  N1  UNL     1       5.945   0.852   0.329  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.890  -0.010  -0.134  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.178  -0.745   1.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.124  -1.611   0.272  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.272  -0.766  -0.446  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.324   0.041   0.259  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.740   1.000  -0.728  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.347   1.892  -0.308  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.670   1.344   0.009  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.892   0.417   1.034  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.368   0.193   1.112  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.876  -0.543  -0.081  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.376  -0.799   0.026  1.00  0.00           C  
HETATM   14  N4  UNL     1      -5.800  -1.519  -1.162  1.00  0.00           N  
HETATM   15  H1  UNL     1       5.587   1.425   1.114  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.781   0.287   0.567  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.216  -0.793  -0.848  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.147   0.657  -0.639  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.884  -1.349   1.571  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.697  -0.046   1.698  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.550  -2.174   1.039  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.647  -2.306  -0.413  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.557  -0.335  -1.312  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.591  -0.576   0.750  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.890   0.692   1.002  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.650   1.614  -1.082  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.461   0.392  -1.653  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.520   2.614  -1.186  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.020   2.622   0.487  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.381   2.197   0.179  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.006   0.830  -0.969  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.505  -0.560   0.809  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.887   1.171   1.157  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.628  -0.345   2.032  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.402  -1.556  -0.100  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.727  -0.021  -1.050  1.00  0.00           H  
HETATM   37  H23 UNL     1      -5.635  -1.429   0.899  1.00  0.00           H  
HETATM   38  H24 UNL     1      -5.932   0.159   0.127  1.00  0.00           H  
HETATM   39  H25 UNL     1      -6.253  -0.931  -1.875  1.00  0.00           H  
HETATM   40  H26 UNL     1      -4.949  -1.985  -1.573  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   39   40
END
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SMILES for HMDB0001256 (Spermine)

NCCCNCCCCNCCCN
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INCHI for HMDB0001256 (Spermine)

InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,9-Diaza-1,12-dodecanediamineChEBI
4,9-Diazadodecane-1,12-diamineChEBI
N,N'-bis(3-aminopropyl)-1,4-butanediamineChEBI
1,5,10,14-TetraazatetradecaneHMDB
4,9-DiazadodecamethylenediamineHMDB
Diaminopropyl-tetramethylenediamineHMDB
DiaminopropyltetramethylenediamineHMDB
GerontineHMDB
MusculamineHMDB
N,N'-bis(3-aminopropyl)-1,4-tetramethylenediamineHMDB
N,N'-bis(3-aminopropyl)butane-1,4-diamineHMDB
N1,N4-Bis(3-aminopropyl)-1,4-butanediamineHMDB
NeuridineHMDB
SperminHMDB
Spermine dihydrateHMDB
Spermine purissHMDB
SPMHMDB
Chemical FormulaC10H26N4
Average Molecular Weight202.3402
Monoisotopic Molecular Weight202.215746852
IUPAC Name(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine
Traditional Namespermine
CAS Registry Number71-44-3
SMILES
NCCCNCCCCNCCCN
InChI Identifier
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
InChI KeyPFNFFQXMRSDOHW-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic 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 Point29 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos148.24530932474
[M+H]+Not Available148.5http://allccs.zhulab.cn/database/detail?ID=AllCCS00000536
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP-0.66ALOGPS
logP-1.5ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)10.8ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area76.1 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.56 m³·mol⁻¹ChemAxon
Polarizability26.69 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]+148.57231661259
DarkChem[M-H]-145.1931661259
AllCCS[M+H]+145.35132859911
AllCCS[M-H]-153.20432859911
DeepCCS[M+H]+148.63930932474
DeepCCS[M-H]-145.28830932474
DeepCCS[M-2H]-182.3930932474
DeepCCS[M+Na]+158.01830932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.332859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-156.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SpermineNCCCNCCCCNCCCN2595.6Standard polar33892256
SpermineNCCCNCCCCNCCCN2087.2Standard non polar33892256
SpermineNCCCNCCCCNCCCN1820.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Spermine,1TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN2149.0Semi standard non polar33892256
Spermine,1TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN2130.4Standard non polar33892256
Spermine,1TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN3318.6Standard polar33892256
Spermine,1TMS,isomer #2C[Si](C)(C)N(CCCN)CCCCNCCCN2036.5Semi standard non polar33892256
Spermine,1TMS,isomer #2C[Si](C)(C)N(CCCN)CCCCNCCCN2042.1Standard non polar33892256
Spermine,1TMS,isomer #2C[Si](C)(C)N(CCCN)CCCCNCCCN3678.4Standard polar33892256
Spermine,2TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C2318.5Semi standard non polar33892256
Spermine,2TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C2448.4Standard non polar33892256
Spermine,2TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C2733.8Standard polar33892256
Spermine,2TMS,isomer #2C[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C2337.8Semi standard non polar33892256
Spermine,2TMS,isomer #2C[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C2357.6Standard non polar33892256
Spermine,2TMS,isomer #2C[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C3196.0Standard polar33892256
Spermine,2TMS,isomer #3C[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C2224.8Semi standard non polar33892256
Spermine,2TMS,isomer #3C[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C2293.9Standard non polar33892256
Spermine,2TMS,isomer #3C[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C3148.0Standard polar33892256
Spermine,2TMS,isomer #4C[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C2187.8Semi standard non polar33892256
Spermine,2TMS,isomer #4C[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C2298.7Standard non polar33892256
Spermine,2TMS,isomer #4C[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C3124.9Standard polar33892256
Spermine,2TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C2090.1Semi standard non polar33892256
Spermine,2TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C2214.4Standard non polar33892256
Spermine,2TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C3537.9Standard polar33892256
Spermine,3TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2464.3Semi standard non polar33892256
Spermine,3TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2627.4Standard non polar33892256
Spermine,3TMS,isomer #1C[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2527.6Standard polar33892256
Spermine,3TMS,isomer #2C[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2326.0Semi standard non polar33892256
Spermine,3TMS,isomer #2C[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2540.0Standard non polar33892256
Spermine,3TMS,isomer #2C[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C2543.1Standard polar33892256
Spermine,3TMS,isomer #3C[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C2423.8Semi standard non polar33892256
Spermine,3TMS,isomer #3C[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C2505.7Standard non polar33892256
Spermine,3TMS,isomer #3C[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C2984.2Standard polar33892256
Spermine,3TMS,isomer #4C[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2368.8Semi standard non polar33892256
Spermine,3TMS,isomer #4C[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2500.7Standard non polar33892256
Spermine,3TMS,isomer #4C[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C2969.0Standard polar33892256
Spermine,3TMS,isomer #5C[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C2214.8Semi standard non polar33892256
Spermine,3TMS,isomer #5C[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C2437.9Standard non polar33892256
Spermine,3TMS,isomer #5C[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C2962.1Standard polar33892256
Spermine,4TMS,isomer #1C[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2644.4Semi standard non polar33892256
Spermine,4TMS,isomer #1C[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2737.5Standard non polar33892256
Spermine,4TMS,isomer #1C[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2418.0Standard polar33892256
Spermine,4TMS,isomer #2C[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2488.7Semi standard non polar33892256
Spermine,4TMS,isomer #2C[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2675.2Standard non polar33892256
Spermine,4TMS,isomer #2C[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2445.9Standard polar33892256
Spermine,4TMS,isomer #3C[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2504.6Semi standard non polar33892256
Spermine,4TMS,isomer #3C[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2680.3Standard non polar33892256
Spermine,4TMS,isomer #3C[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2451.0Standard polar33892256
Spermine,4TMS,isomer #4C[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2336.5Semi standard non polar33892256
Spermine,4TMS,isomer #4C[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2619.1Standard non polar33892256
Spermine,4TMS,isomer #4C[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2476.6Standard polar33892256
Spermine,4TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2454.2Semi standard non polar33892256
Spermine,4TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2611.7Standard non polar33892256
Spermine,4TMS,isomer #5C[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2852.3Standard polar33892256
Spermine,5TMS,isomer #1C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2708.5Semi standard non polar33892256
Spermine,5TMS,isomer #1C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2782.3Standard non polar33892256
Spermine,5TMS,isomer #1C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2365.1Standard polar33892256
Spermine,5TMS,isomer #2C[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2562.5Semi standard non polar33892256
Spermine,5TMS,isomer #2C[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2719.3Standard non polar33892256
Spermine,5TMS,isomer #2C[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2396.1Standard polar33892256
Spermine,6TMS,isomer #1C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2819.0Semi standard non polar33892256
Spermine,6TMS,isomer #1C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2795.0Standard non polar33892256
Spermine,6TMS,isomer #1C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C2354.0Standard polar33892256
Spermine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN2360.3Semi standard non polar33892256
Spermine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN2321.3Standard non polar33892256
Spermine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN3307.0Standard polar33892256
Spermine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN2296.2Semi standard non polar33892256
Spermine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN2231.1Standard non polar33892256
Spermine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN3691.1Standard polar33892256
Spermine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C2769.4Semi standard non polar33892256
Spermine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C2837.5Standard non polar33892256
Spermine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C2728.3Standard polar33892256
Spermine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C2763.0Semi standard non polar33892256
Spermine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C2717.9Standard non polar33892256
Spermine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C3087.7Standard polar33892256
Spermine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C2716.2Semi standard non polar33892256
Spermine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C2701.6Standard non polar33892256
Spermine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C3073.5Standard polar33892256
Spermine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C2687.2Semi standard non polar33892256
Spermine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C2706.1Standard non polar33892256
Spermine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C3056.8Standard polar33892256
Spermine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C2620.7Semi standard non polar33892256
Spermine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C2641.0Standard non polar33892256
Spermine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN)[Si](C)(C)C(C)(C)C3479.7Standard polar33892256
Spermine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3138.8Semi standard non polar33892256
Spermine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3130.9Standard non polar33892256
Spermine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2716.9Standard polar33892256
Spermine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3044.6Semi standard non polar33892256
Spermine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3072.9Standard non polar33892256
Spermine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2749.8Standard polar33892256
Spermine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3096.8Semi standard non polar33892256
Spermine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3013.0Standard non polar33892256
Spermine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2996.1Standard polar33892256
Spermine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3044.9Semi standard non polar33892256
Spermine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3015.9Standard non polar33892256
Spermine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2984.9Standard polar33892256
Spermine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3000.4Semi standard non polar33892256
Spermine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2988.3Standard non polar33892256
Spermine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3011.5Standard polar33892256
Spermine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3469.4Semi standard non polar33892256
Spermine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3364.5Standard non polar33892256
Spermine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2734.0Standard polar33892256
Spermine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3425.8Semi standard non polar33892256
Spermine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3314.2Standard non polar33892256
Spermine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2783.5Standard polar33892256
Spermine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3438.2Semi standard non polar33892256
Spermine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3318.3Standard non polar33892256
Spermine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.0Standard polar33892256
Spermine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3346.9Semi standard non polar33892256
Spermine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3253.7Standard non polar33892256
Spermine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2831.4Standard polar33892256
Spermine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3363.7Semi standard non polar33892256
Spermine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3229.1Standard non polar33892256
Spermine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2996.2Standard polar33892256
Spermine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNCCCN([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)C3765.5Semi standard non polar33892256
Spermine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNCCCN([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)C3507.5Standard non polar33892256
Spermine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCNCCCN([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)C2799.4Standard polar33892256
Spermine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3710.3Semi standard non polar33892256
Spermine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3439.7Standard non polar33892256
Spermine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2849.1Standard polar33892256
Spermine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[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)C4059.4Semi standard non polar33892256
Spermine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[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)C3639.7Standard non polar33892256
Spermine,6TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[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)C2891.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (x TMS)splash10-014u-1900000000-e9620319823eaecceccc2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (x TMS)splash10-00s6-3900000000-d7da5cd1c0be289412ee2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00r6-1900000000-861e0541e2eb67219b932014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (5 TMS)splash10-00di-7900000000-9706a16d903df3f9e0942014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (5 TMS)splash10-00di-5900000000-eb1574dc4aea2972932b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (5 TMS)splash10-00ei-8900000000-710d44c573ed398f7db92014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (5 TMS)splash10-00s6-3900000000-cb82c1371fa767015cff2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (6 TMS)splash10-00rf-1900000000-ca3a2df44acb740134cd2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (6 TMS)splash10-00y0-1900000000-7ba8e67861945901b3812014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-014u-1900000000-e9620319823eaecceccc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-00s6-3900000000-d7da5cd1c0be289412ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-00r6-1900000000-861e0541e2eb67219b932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-00di-7900000000-9706a16d903df3f9e0942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-00di-5900000000-eb1574dc4aea2972932b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (Non-derivatized)splash10-00ei-8900000000-710d44c573ed398f7db92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (Non-derivatized)splash10-00s6-3900000000-cb82c1371fa767015cff2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (Non-derivatized)splash10-00rf-1900000000-ca3a2df44acb740134cd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-MS (Non-derivatized)splash10-00y0-1900000000-7ba8e67861945901b3812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-01bl-1900000000-5a4875c4cf337f0cff9c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-000i-7900000000-4e66988ec8e890a03e132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-00rf-2900000000-9d5a63fbbd1662e5dc432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Spermine GC-EI-TOF (Non-derivatized)splash10-01w1-4900000000-f7c07f1cee7101fc31d72017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Spermine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9300000000-2ce22d19e72f10b80f342016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Spermine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-053u-9100000000-5a106273203d28e4a7012014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0w29-2940000000-a8b05c7cfaea58c5d82d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03di-1900000000-75ac3953e5378c465a622012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-001i-9000000000-e3b84db5723912be8a4f2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0udi-0930000000-4bb02118dea11e2101f82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0006-9000000000-468357ae06dea8985d852012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00b9-6900000000-cf244bbfdbb5b7889d7a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-004i-0900000000-c5af077deeab934c36b72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0udi-0940000000-098121f449eb29dd74be2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0006-9000000000-167ef7503b0827eb212f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-03di-0900000000-feb04e188e675948f7952012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-004i-0900000000-93e15f4592fe9bbeb3672012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-0udi-0090000000-c22e98adb3dc62b1eb772012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-01t9-0900000000-76aa5e4bf523c2027cba2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-03di-4900000000-b762c20d8a09a78cf9312012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-001i-9300000000-0428cb6df2b593ded5672012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-001i-9000000000-c319f927047d78e2b69b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-004i-0900000000-b4f106f6fe26766fbf732012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-03di-0900000000-29d4a223bb44ded927b52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Spermine LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-01q9-9500000000-d1b7e914e9ccee2d0f662012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 10V, Positive-QTOFsplash10-0udr-2970000000-268b93360fb5eaa19e492015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 20V, Positive-QTOFsplash10-0a73-9810000000-ee919f22493191f567082015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 40V, Positive-QTOFsplash10-0a4l-9200000000-f7cb18a7a6036554cb6b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 10V, Negative-QTOFsplash10-0udi-0090000000-ea2e2f233958fa61cd8b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 20V, Negative-QTOFsplash10-0udi-3390000000-0ade7d389047531a84ee2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spermine 40V, Negative-QTOFsplash10-05fu-9200000000-e760ec8b3259e54992ce2015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Brain
  • Epidermis
  • Erythrocyte
  • Fibroblasts
  • Intestine
  • Liver
  • Neuron
  • Pancreas
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified9.97 +/- 3.26 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.03 +/- 0.04 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.09(0.06-0.14) uMChildren (1-13 uears old)Both
Normal		 details
BloodDetected and Quantified0.15-0.50 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.14 +/- 0.01 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
SalivaDetected and Quantified0.63 +/- 0.67 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified0.04 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified0.00733 +/- 0.0381 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.0665 +/- 0.0665 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.0962 +/- 0.262 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified0.242 +/- 0.565 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.08 (0.01-0.28) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.058 +/- 0.026 umol/mmol creatinineAdult (>18 years old)BothNot Available details
UrineDetected and Quantified0.019 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.01-0.62 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified0.06(0.01-0.72) umol/mmol creatinineNewborn (0-30 days old)FemaleNormal details
UrineDetected and Quantified0.03(0.01-0.28) umol/mmol creatinineNewborn (0-30 days old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.13 +/- 0.065 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0092 +/- 0.0076 uMAdult (>18 years old)Bothuremia details
BloodDetected and Quantified0.08(0.05-0.13) uMChildren (1-13 uears old)Both
Environmental enteric dysfunction		 details
BloodDetected and Quantified0.0901 +/- 0.0802 uMAdult (>18 years old)Both
Uremia		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothLeukemia details
UrineDetected and Quantified0.463 +/- 0.214 umol/mmol creatinineAdult (>18 years old)BothLeukemia details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. Vanholder R, De Smet R, Glorieux G, Argiles A, Baurmeister U, Brunet P, Clark W, Cohen G, De Deyn PP, Deppisch R, Descamps-Latscha B, Henle T, Jorres A, Lemke HD, Massy ZA, Passlick-Deetjen J, Rodriguez M, Stegmayr B, Stenvinkel P, Tetta C, Wanner C, Zidek W: Review on uremic toxins: classification, concentration, and interindividual variability. Kidney Int. 2003 May;63(5):1934-43. doi: 10.1046/j.1523-1755.2003.00924.x. [PubMed:12675874 ]
Leukemia
  1. Lee SH, Suh JW, Chung BC, Kim SO: Polyamine profiles in the urine of patients with leukemia. Cancer Lett. 1998 Jan 9;122(1-2):1-8. [PubMed:9464484 ]
Associated OMIM IDsNone
DrugBank IDDB00127
Phenol Explorer Compound IDNot Available
FooDB IDFDB003225
KNApSAcK IDC00001432
Chemspider ID1072
KEGG Compound IDC00750
BioCyc IDSPERMINE
BiGG ID35875
Wikipedia LinkSpermine
METLIN ID255
PubChem Compound1103
PDB IDNot Available
ChEBI ID15746
Food Biomarker OntologyNot Available
VMH IDSPRM
MarkerDB IDMDB00000311
Good Scents IDNot Available
References
Synthesis ReferenceWrede, Fritz; Strack, Erich; Hettche, Otto. Spermine. VII. Z. physiol. Chem. (1928), 173 61-8.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Mollica F, Li Volti S, Rapisarda A, Longo G, Pavone L, Vanella A: Increased erythrocytic spermine in Duchenne muscular dystrophy. Pediatr Res. 1980 Nov;14(11):1196-8. [PubMed:7454431 ]
  3. Swift TA, Dias JA: Effects of the polyamine spermine on binding of follicle-stimulating hormone to membrane-bound immature bovine testis receptors. Biochim Biophys Acta. 1986 Feb 21;885(2):221-30. [PubMed:3004602 ]
  4. Cipolla BG, Ziade J, Bansard JY, Moulinoux JP, Staerman F, Quemener V, Lobel B, Guille F: Pretherapeutic erythrocyte polyamine spermine levels discriminate high risk relapsing patients with M1 prostate carcinoma. Cancer. 1996 Sep 1;78(5):1055-65. [PubMed:8780544 ]
  5. Venza M, Visalli M, Cicciu D, Teti D: Determination of polyamines in human saliva by high-performance liquid chromatography with fluorescence detection. J Chromatogr B Biomed Sci Appl. 2001 Jun 5;757(1):111-7. [PubMed:11419735 ]
  6. Uehara N, Shirakawa S, Uchino H, Saeki Y: Elevated contents of spermidine and spermine in the erythrocytes of cancer patients. Cancer. 1980 Jan 1;45(1):108-11. [PubMed:7350997 ]
  7. Jensen PK, Therkelsen AJ: Selective inhibition of fibroblasts by spermine in primary cultures of normal human skin epithelial cells. In Vitro. 1982 Oct;18(10):867-71. [PubMed:7173947 ]
  8. Loser C, Folsch UR, Paprotny C, Creutzfeldt W: Polyamines in colorectal cancer. Evaluation of polyamine concentrations in the colon tissue, serum, and urine of 50 patients with colorectal cancer. Cancer. 1990 Feb 15;65(4):958-66. [PubMed:2297664 ]
  9. Proctor MS, Fletcher HV Jr, Shukla JB, Rennert OM: Elevated spermidine and spermine levels in the blood of psoriasis patients. J Invest Dermatol. 1975 Oct;65(4):409-11. [PubMed:1176793 ]
  10. Lorenz B, Francis F, Gempel K, Boddrich A, Josten M, Schmahl W, Schmidt J, Lehrach H, Meitinger T, Strom TM: Spermine deficiency in Gy mice caused by deletion of the spermine synthase gene. Hum Mol Genet. 1998 Mar;7(3):541-7. [PubMed:9467015 ]
  11. Hosseinkhani H, Azzam T, Tabata Y, Domb AJ: Dextran-spermine polycation: an efficient nonviral vector for in vitro and in vivo gene transfection. Gene Ther. 2004 Jan;11(2):194-203. [PubMed:14712304 ]
  12. El Baze P, Milano G, Verrando P, Renee N, Ortonne JP: Polyamine levels in normal human skin. A comparative study of pure epidermis, pure dermis, and suction blister fluid. Arch Dermatol Res. 1983;275(4):218-21. [PubMed:6625645 ]
  13. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diamine acetyltransferase 2
General function:
Involved in N-acetyltransferase activity
Specific function:
Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine > spermidine = spermine >> N(1)acetylspermine = putrescine.
Gene Name:
SAT2
Uniprot ID:
Q96F10
Molecular weight:
19154.905
References
  1. Chen Y, Vujcic S, Liang P, Diegelman P, Kramer DL, Porter CW: Genomic identification and biochemical characterization of a second spermidine/spermine N1-acetyltransferase. Biochem J. 2003 Aug 1;373(Pt 3):661-7. [PubMed:12803540 ]
  2. Coleman CS, Stanley BA, Jones AD, Pegg AE: Spermidine/spermine-N1-acetyltransferase-2 (SSAT2) acetylates thialysine and is not involved in polyamine metabolism. Biochem J. 2004 Nov 15;384(Pt 1):139-48. [PubMed:15283699 ]
  3. Vogel NL, Boeke M, Ashburner BP: Spermidine/Spermine N1-Acetyltransferase 2 (SSAT2) functions as a coactivator for NF-kappaB and cooperates with CBP and P/CAF to enhance NF-kappaB-dependent transcription. Biochim Biophys Acta. 2006 Oct;1759(10):470-7. Epub 2006 Aug 30. [PubMed:17011643 ]
  4. Limsuwun K, Jones PG: Spermidine acetyltransferase is required to prevent spermidine toxicity at low temperatures in Escherichia coli. J Bacteriol. 2000 Oct;182(19):5373-80. [PubMed:10986239 ]
Enzyme Details
2. Diamine acetyltransferase 1
General function:
Involved in N-acetyltransferase activity
Specific function:
Enzyme which catalyzes the acetylation of polyamines. Substrate specificity: norspermidine = spermidine >> spermine > N(1)-acetylspermine > putrescine. This highly regulated enzyme allows a fine attenuation of the intracellular concentration of polyamines. Also involved in the regulation of polyamine transport out of cells. Acts on 1,3-diaminopropane, 1,5-diaminopentane, putrescine, spermidine (forming N(1)- and N(8)-acetylspermidine), spermine, N(1)-acetylspermidine and N(8)-acetylspermidine.
Gene Name:
SAT1
Uniprot ID:
P21673
Molecular weight:
20023.8
References
  1. Vujcic S, Halmekyto M, Diegelman P, Gan G, Kramer DL, Janne J, Porter CW: Effects of conditional overexpression of spermidine/spermine N1-acetyltransferase on polyamine pool dynamics, cell growth, and sensitivity to polyamine analogs. J Biol Chem. 2000 Dec 8;275(49):38319-28. [PubMed:10978316 ]
  2. Hegardt C, Andersson G, Oredsson SM: Changes in polyamine metabolism during glucocorticoid-induced programmed cell death in mouse thymus. Cell Biol Int. 2000;24(12):871-80. [PubMed:11114236 ]
  3. Marverti G, Bettuzzi S, Astancolle S, Pinna C, Monti MG, Moruzzi MS: Differential induction of spermidine/spermine N1-acetyltransferase activity in cisplatin-sensitive and -resistant ovarian cancer cells in response to N1,N12-bis(ethyl)spermine involves transcriptional and post-transcriptional regulation. Eur J Cancer. 2001 Jan;37(2):281-9. [PubMed:11166157 ]
  4. Scorcioni F, Corti A, Davalli P, Astancolle S, Bettuzzi S: Manipulation of the expression of regulatory genes of polyamine metabolism results in specific alterations of the cell-cycle progression. Biochem J. 2001 Feb 15;354(Pt 1):217-23. [PubMed:11171097 ]
  5. Min SH, Simmen RC, Alhonen L, Halmekyto M, Porter CW, Janne J, Simmen FA: Altered levels of growth-related and novel gene transcripts in reproductive and other tissues of female mice overexpressing spermidine/spermine N1-acetyltransferase (SSAT). J Biol Chem. 2002 Feb 1;277(5):3647-57. Epub 2001 Nov 14. [PubMed:11709547 ]
  6. Limsuwun K, Jones PG: Spermidine acetyltransferase is required to prevent spermidine toxicity at low temperatures in Escherichia coli. J Bacteriol. 2000 Oct;182(19):5373-80. [PubMed:10986239 ]
Enzyme Details
3. Xanthine dehydrogenase/oxidase
General function:
Involved in oxidoreductase activity
Specific function:
Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:
XDH
Uniprot ID:
P47989
Molecular weight:
146422.99
References
  1. Lovaas E, Carlin G: Spermine: an anti-oxidant and anti-inflammatory agent. Free Radic Biol Med. 1991;11(5):455-61. [PubMed:1663062 ]
Enzyme Details
4. Choline dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity, acting on CH-OH group of donors
Specific function:
Not Available
Gene Name:
CHDH
Uniprot ID:
Q8NE62
Molecular weight:
65358.005
Enzyme Details
5. Dimethylglycine dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
DMGDH
Uniprot ID:
Q9UI17
Molecular weight:
96810.135
Enzyme Details
6. Spermine synthase
General function:
Involved in spermine synthase activity
Specific function:
Catalyzes the production of spermine from spermidine and decarboxylated S-adenosylmethionine (dcSAM).
Gene Name:
SMS
Uniprot ID:
P52788
Molecular weight:
35278.2
Reactions
S-Adenosylmethioninamine + Spermidine → 5'-Methylthioadenosine + Sperminedetails
References
  1. Lopatin AN, Shantz LM, Mackintosh CA, Nichols CG, Pegg AE: Modulation of potassium channels in the hearts of transgenic and mutant mice with altered polyamine biosynthesis. J Mol Cell Cardiol. 2000 Nov;32(11):2007-24. [PubMed:11040105 ]
  2. Korhonen VP, Niiranen K, Halmekyto M, Pietila M, Diegelman P, Parkkinen JJ, Eloranta T, Porter CW, Alhonen L, Janne J: Spermine deficiency resulting from targeted disruption of the spermine synthase gene in embryonic stem cells leads to enhanced sensitivity to antiproliferative drugs. Mol Pharmacol. 2001 Feb;59(2):231-8. [PubMed:11160858 ]
  3. Cason AL, Ikeguchi Y, Skinner C, Wood TC, Holden KR, Lubs HA, Martinez F, Simensen RJ, Stevenson RE, Pegg AE, Schwartz CE: X-linked spermine synthase gene (SMS) defect: the first polyamine deficiency syndrome. Eur J Hum Genet. 2003 Dec;11(12):937-44. [PubMed:14508504 ]
  4. Wang X, Ikeguchi Y, McCloskey DE, Nelson P, Pegg AE: Spermine synthesis is required for normal viability, growth, and fertility in the mouse. J Biol Chem. 2004 Dec 3;279(49):51370-5. Epub 2004 Sep 30. [PubMed:15459188 ]
  5. Schwartz CE, Wang X, Stevenson RE, Pegg AE: Spermine synthase deficiency resulting in X-linked intellectual disability (Snyder-Robinson syndrome). Methods Mol Biol. 2011;720:437-45. doi: 10.1007/978-1-61779-034-8_28. [PubMed:21318891 ]
  6. Wang X, Pegg AE: Use of (Gyro) Gy and spermine synthase transgenic mice to study functions of spermine. Methods Mol Biol. 2011;720:159-70. doi: 10.1007/978-1-61779-034-8_9. [PubMed:21318872 ]
  7. Theiss C, Bohley P, Voigt J: Regulation by polyamines of ornithine decarboxylase activity and cell division in the unicellular green alga Chlamydomonas reinhardtii. Plant Physiol. 2002 Apr;128(4):1470-9. [PubMed:11950995 ]
  8. Krauss M, Langnaese K, Richter K, Brunk I, Wieske M, Ahnert-Hilger G, Veh RW, Laube G: Spermidine synthase is prominently expressed in the striatal patch compartment and in putative interneurones of the matrix compartment. J Neurochem. 2006 Apr;97(1):174-89. Epub 2006 Mar 3. [PubMed:16515550 ]
  9. Kobayashi M, Takao K, Shiota Y, Sugita Y, Takahashi M, Nakae D, Samejima K: Inhibition of putrescine aminopropyltransferase influences rat liver regeneration. Biol Pharm Bull. 2006 May;29(5):863-7. [PubMed:16651710 ]
Enzyme Details
7. 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 + Spermidine → 5'-Methylthioadenosine + Sperminedetails
Enzyme Details
8. 4-trimethylaminobutyraldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Converts gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine. Catalyzes the irreversible oxidation of a broad range of aldehydes to the corresponding acids in an NAD-dependent reaction.
Gene Name:
ALDH9A1
Uniprot ID:
P49189
Molecular weight:
56291.485
Enzyme Details
9. Gamma-butyrobetaine dioxygenase
General function:
Involved in iron ion binding
Specific function:
Catalyzes the formation of L-carnitine from gamma-butyrobetaine.
Gene Name:
BBOX1
Uniprot ID:
O75936
Molecular weight:
44714.6
Enzyme Details
10. Amiloride-sensitive amine oxidase [copper-containing]
General function:
Involved in copper ion binding
Specific function:
Catalyzes the degradation of compounds such as putrescine, histamine, spermine, and spermidine, substances involved in allergic and immune responses, cell proliferation, tissue differentiation, tumor formation, and possibly apoptosis. Placental DAO is thought to play a role in the regulation of the female reproductive function.
Gene Name:
ABP1
Uniprot ID:
P19801
Molecular weight:
85377.1

Transporters

Enzyme Details
1. Solute carrier family 22 member 4
General function:
Involved in ion transmembrane transporter activity
Specific function:
Sodium-ion dependent, low affinity carnitine transporter. Probably transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Relative uptake activity ratio of carnitine to TEA is 1.78. A key substrate of this transporter seems to be ergothioneine (ET)
Gene Name:
SLC22A4
Uniprot ID:
Q9H015
Molecular weight:
62154.5
References
  1. Yabuuchi H, Tamai I, Nezu J, Sakamoto K, Oku A, Shimane M, Sai Y, Tsuji A: Novel membrane transporter OCTN1 mediates multispecific, bidirectional, and pH-dependent transport of organic cations. J Pharmacol Exp Ther. 1999 May;289(2):768-73. [PubMed:10215651 ]
Enzyme Details
2. Solute carrier family 22 member 1
General function:
Involved in ion transmembrane transporter activity
Specific function:
Translocates a broad array of organic cations with various structures and molecular weights including the model compounds 1-methyl-4-phenylpyridinium (MPP), tetraethylammonium (TEA), N-1-methylnicotinamide (NMN), 4-(4-(dimethylamino)styryl)- N-methylpyridinium (ASP), the endogenous compounds choline, guanidine, histamine, epinephrine, adrenaline, noradrenaline and dopamine, and the drugs quinine, and metformin. The transport of organic cations is inhibited by a broad array of compounds like tetramethylammonium (TMA), cocaine, lidocaine, NMDA receptor antagonists, atropine, prazosin, cimetidine, TEA and NMN, guanidine, cimetidine, choline, procainamide, quinine, tetrabutylammonium, and tetrapentylammonium. Translocates organic cations in an electrogenic and pH-independent manner. Translocates organic cations across the plasma membrane in both directions. Transports the polyamines spermine and spermidine. Transports pramipexole across the basolateral membrane of the proximal tubular epithelial cells. The choline transport is activated by MMTS. Regulated by various intracellular signaling pathways including inhibition by protein kinase A activation, and endogenously activation by the calmodulin complex, the calmodulin- dependent kinase II and LCK tyrosine kinase
Gene Name:
SLC22A1
Uniprot ID:
O15245
Molecular weight:
61187.4
References
  1. Busch AE, Quester S, Ulzheimer JC, Waldegger S, Gorboulev V, Arndt P, Lang F, Koepsell H: Electrogenic properties and substrate specificity of the polyspecific rat cation transporter rOCT1. J Biol Chem. 1996 Dec 20;271(51):32599-604. [PubMed:8955087 ]

Only showing the first 10 proteins. There are 26 proteins in total.

Show all enzymes and transporters