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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:09:52 UTC

Update Date

2021-09-26 23:02:45 UTC

HMDB ID

HMDB0251000

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N1,N11-Bis(ethyl)norspermine

Description

N1,N11-Bis(ethyl)norspermine, also known as be 3-3-3 or BENSM, 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. Based on a literature review a small amount of articles have been published on N1,N11-Bis(ethyl)norspermine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N1,n11-bis(ethyl)norspermine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N1,N11-Bis(ethyl)norspermine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251000
     RDKit          3D
N1,N11-Bis(ethyl)norspermine
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.6890   -0.4842   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -0.6631    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    0.5252    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.0791   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.2902   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.0604   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.5052   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.1935    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.6588    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.6524    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.6363    0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.3956    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.7633    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.7095    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.1649    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189    0.0896   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -0.4529   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.2961   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    0.2805    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -1.4758   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -1.0086    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -1.4964   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    1.2543    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4537   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    2.0468   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.7805   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.6778   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.5981   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.0306   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.5006   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.2297    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.1936    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.1784    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.6503    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.2373    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.1560   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.9952   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    2.4181    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.4498    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.4655    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.2030    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.7650    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.1064   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.7068    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.6829   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    1.0305   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776   -1.5294   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.3798   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.1464   -0.1263 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END

  Mrv1652306131722012D          

 17 16  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251000

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCCCNCCCNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

> <INCHI_KEY>
UMJJGDUYVQCBMC-UHFFFAOYSA-N

> <FORMULA>
C13H32N4

> <MOLECULAR_WEIGHT>
244.427

> <EXACT_MASS>
244.262697046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.203019496010896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11,15-tetraazaheptadecane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.3925935903333335

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.751753540117406

> <JCHEM_POLAR_SURFACE_AREA>
48.12

> <JCHEM_REFRACTIVITY>
76.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15-tetraazaheptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251000
     RDKit          3D
N1,N11-Bis(ethyl)norspermine
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.6890   -0.4842   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -0.6631    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    0.5252    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.0791   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.2902   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.0604   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.5052   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.1935    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.6588    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.6524    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.6363    0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.3956    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.7633    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.7095    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.1649    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189    0.0896   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -0.4529   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.2961   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    0.2805    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -1.4758   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -1.0086    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -1.4964   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    1.2543    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4537   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    2.0468   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.7805   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.6778   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.5981   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.0306   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.5006   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.2297    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.1936    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.1784    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.6503    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.2373    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.1560   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.9952   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    2.4181    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.4498    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.4655    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.2030    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.7650    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.1064   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.7068    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.6829   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    1.0305   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776   -1.5294   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.3798   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.1464   -0.1263 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      17.504  10.106   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      22.838  10.106   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      28.173  10.106   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      33.508  10.106   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0251000
HETATM    1  C1  UNL     1       6.689  -0.484  -0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.271  -0.663   0.104  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.486   0.525   0.113  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.181   1.079  -1.160  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.280   0.290  -2.037  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.889   0.060  -1.662  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.472  -0.505  -0.477  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.477   0.194   0.751  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.498  -0.659   1.660  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.759  -0.652   0.785  1.00  0.00           C  
HETATM   11  N3  UNL     1      -1.233   0.636   0.481  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.894   1.396   1.487  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.267   0.763   1.787  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.059   0.709   0.500  1.00  0.00           C  
HETATM   15  N4  UNL     1      -5.372   0.165   0.624  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.919   0.090  -0.722  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.313  -0.453  -0.768  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.770  -0.296  -1.450  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.256   0.281   0.181  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.191  -1.476  -0.190  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.339  -1.009   1.184  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.815  -1.496  -0.448  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.908   1.254   0.717  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.072   1.454  -1.714  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.614   2.047  -0.932  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.246   0.781  -3.079  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.839  -0.678  -2.283  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.393  -0.598  -2.497  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.280   1.031  -1.872  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.693  -1.501  -0.290  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.371   0.230   1.355  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.005   1.194   0.743  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.388  -0.178   2.622  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.944  -1.650   1.740  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.500  -1.237   1.357  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.454  -1.156  -0.162  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.218   0.995  -0.459  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.084   2.418   1.125  1.00  0.00           H  
HETATM   39  H22 UNL     1      -1.384   1.450   2.456  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.773   1.465   2.467  1.00  0.00           H  
HETATM   41  H24 UNL     1      -3.167  -0.203   2.287  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.080   1.765   0.101  1.00  0.00           H  
HETATM   43  H26 UNL     1      -3.511   0.106  -0.283  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.460  -0.707   1.161  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.265  -0.683  -1.236  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.749   1.031  -1.241  1.00  0.00           H  
HETATM   47  H30 UNL     1      -7.278  -1.529  -0.504  1.00  0.00           H  
HETATM   48  H31 UNL     1      -7.635  -0.380  -1.831  1.00  0.00           H  
HETATM   49  H32 UNL     1      -7.993   0.146  -0.126  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   44
CONECT   16   17   45   46
CONECT   17   47   48   49
END

HMDB0251000
     RDKit          3D
N1,N11-Bis(ethyl)norspermine
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.6890   -0.4842   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715   -0.6631    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857    0.5252    0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.0791   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.2902   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.0604   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.5052   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.1935    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.6588    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -0.6524    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.6363    0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940    1.3956    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.7633    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.7095    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    0.1649    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189    0.0896   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3131   -0.4529   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.2961   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    0.2805    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -1.4758   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -1.0086    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -1.4964   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    1.2543    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    1.4537   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    2.0468   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.7805   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.6778   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -0.5981   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.0306   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.5006   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.2297    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.1936    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -0.1784    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.6503    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.2373    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.1560   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.9952   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    2.4181    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.4498    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    1.4655    2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.2030    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.7650    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.1064   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595   -0.7068    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -0.6829   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    1.0305   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2776   -1.5294   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.3798   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.1464   -0.1263 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,11-Bis(ethylamino)-4,8-diazaundecane	HMDB
BE 3-3-3	HMDB
BE-3-3-3	HMDB
BENSM	HMDB
BENSpm	HMDB
BESPM	HMDB
N(1),N(11)-Bis(ethyl)norspermine	HMDB
N(1),N(11)-Diethylnorspermine	HMDB
DENSPM	MeSH
Bis(ethyl)norspermine	MeSH
N1,N11-Bis(ethyl)norspermine	MeSH

Chemical Formula

C₁₃H₃₂N₄

Average Molecular Weight

244.427

Monoisotopic Molecular Weight

244.262697046

IUPAC Name

3,7,11,15-tetraazaheptadecane

Traditional Name

3,7,11,15-tetraazaheptadecane

CAS Registry Number

Not Available

SMILES

CCNCCCNCCCNCCCNCC

InChI Identifier

InChI=1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3

InChI Key

UMJJGDUYVQCBMC-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
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-10690 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	0.77	ALOGPS
logP	-0.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	48.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	76.96 m³·mol⁻¹	ChemAxon
Polarizability	33.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	159.252	30932474
DeepCCS	[M-H]-	155.689	30932474
DeepCCS	[M-2H]-	192.942	30932474
DeepCCS	[M+Na]+	168.605	30932474
AllCCS	[M+H]+	163.6	32859911
AllCCS	[M+H-H2O]+	160.7	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.1	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	166.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N11-Bis(ethyl)norspermine	CCNCCCNCCCNCCCNCC	2673.8	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine	CCNCCCNCCCNCCCNCC	2195.3	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine	CCNCCCNCCCNCCCNCC	2034.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C	2237.0	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C	2377.1	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C	2835.0	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C	2143.7	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C	2313.6	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C	2811.7	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2389.1	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2522.4	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2601.7	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2292.4	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2471.8	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2593.0	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2304.6	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2471.2	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C	2608.8	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C)[Si](C)(C)C	2231.5	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C)[Si](C)(C)C	2414.8	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C)[Si](C)(C)C	2597.9	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2458.9	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2617.3	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2519.0	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2381.9	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2592.6	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2525.6	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,4TMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2561.8	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,4TMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2718.1	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,4TMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2449.4	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C	2511.3	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C	2601.3	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #1	CCNCCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C	2838.9	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C(C)(C)C	2420.1	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C(C)(C)C	2534.5	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,1TBDMS,isomer #2	CCNCCCNCCCN(CCCNCC)[Si](C)(C)C(C)(C)C	2814.0	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.5	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.7	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #1	CCN(CCCNCCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2727.7	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2784.6	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.9	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #2	CCNCCCN(CCCNCCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2722.9	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.6	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2892.1	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #3	CCNCCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2731.2	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.5	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2839.4	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,2TBDMS,isomer #4	CCNCCCN(CCCN(CCCNCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2724.9	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.8	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.2	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #1	CCN(CCCNCCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2772.4	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3141.2	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3122.9	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,3TBDMS,isomer #2	CCNCCCN(CCCN(CCCN(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2776.0	Standard polar	33892256
N1,N11-Bis(ethyl)norspermine,4TBDMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[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)C	3507.8	Semi standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,4TBDMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[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)C	3321.2	Standard non polar	33892256
N1,N11-Bis(ethyl)norspermine,4TBDMS,isomer #1	CCN(CCCN(CCCN(CCCN(CC)[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)C	2810.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N11-Bis(ethyl)norspermine GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-7920000000-aacce0b6c70c333cff58	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N11-Bis(ethyl)norspermine 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 - N1,N11-Bis(ethyl)norspermine 10V, Positive-QTOF	splash10-0002-2290000000-8bf1c9a5b61197faa556	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 20V, Positive-QTOF	splash10-000g-9430000000-a592512cda21b7796431	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 40V, Positive-QTOF	splash10-002o-9200000000-a188c138f3c55e1f7398	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 10V, Negative-QTOF	splash10-0006-0090000000-39d3d6433d9b1c1b307a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 20V, Negative-QTOF	splash10-0006-2390000000-c8d8ec98a9ab1052d5d2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 40V, Negative-QTOF	splash10-0006-9400000000-fc876f846296f031cd51	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 10V, Positive-QTOF	splash10-0002-0090000000-bf9d59db0e343cadf127	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 20V, Positive-QTOF	splash10-0002-4190000000-c0f3b7c215d366f6d3b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 40V, Positive-QTOF	splash10-0a4u-9200000000-b5dfb1bc25c2123b7aec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 10V, Negative-QTOF	splash10-0006-0090000000-a1c01259572ae485b4af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 20V, Negative-QTOF	splash10-0006-0190000000-03f8d7454a96bef21b94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1,N11-Bis(ethyl)norspermine 40V, Negative-QTOF	splash10-0006-9610000000-6a6bab7a8147f50f79c1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06445

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4282

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N1,N11-Bis(ethyl)norspermine (HMDB0251000)

MOL for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

3D MOL for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

3D SDF for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

3D-SDF for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

PDB for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

3D PDB for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

SMILES for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

INCHI for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

Structure for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

3D Structure for HMDB0251000 (N1,N11-Bis(ethyl)norspermine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra