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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:12 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029568

Secondary Accession Numbers

HMDB29568

Metabolite Identification

Common Name

N5-Hexanoylspermidine

Description

N5-Hexanoylspermidine belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review a significant number of articles have been published on N5-Hexanoylspermidine.

Structure

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

HMDB0029568
     RDKit          3D
N5-Hexanoylspermidine
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.3414   -2.5564    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.2619    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.1122    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -0.3086   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.4876   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.6648    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.6802    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6847    0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.8441    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.8633    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.4515   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    4.4293   -1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.4862    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.5284   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -1.8092   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -1.9821    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -3.2371    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.2489    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -3.0888    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.4023   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.0077    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.8266    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -0.0704   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -1.1888   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.5699   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.3989   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6703   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.3935    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.5826    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    3.7527    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.4738    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.9430   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    2.6481   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    5.2597   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.6545   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -1.4269    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4650    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.2923   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.5183   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -1.7895   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.6863   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0536    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -1.1189    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -3.0771   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -3.6156    1.2371 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 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
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 10 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
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END


  Mrv0541 02241208562D          

 17 16  0  0  0  0            999 V2000
   -3.2157    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8246    0.0000 O   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
  5 11  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
 11 12  1  0  0  0  0
 11 17  2  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
M  END
> <DATABASE_ID>
HMDB0029568

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)N(CCCN)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3

> <INCHI_KEY>
RIYFDCXURUKYPE-UHFFFAOYSA-N

> <FORMULA>
C13H29N3O

> <MOLECULAR_WEIGHT>
243.3889

> <EXACT_MASS>
243.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.603360061436085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.49462017699999905

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.142046033556376

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
72.96419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029568
     RDKit          3D
N5-Hexanoylspermidine
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.3414   -2.5564    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.2619    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.1122    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -0.3086   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.4876   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.6648    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.6802    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6847    0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.8441    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.8633    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.4515   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    4.4293   -1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.4862    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.5284   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -1.8092   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -1.9821    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -3.2371    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.2489    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -3.0888    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.4023   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.0077    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.8266    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -0.0704   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -1.1888   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.5699   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.3989   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6703   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.3935    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.5826    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    3.7527    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.4738    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.9430   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    2.6481   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    5.2597   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.6545   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -1.4269    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4650    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.2923   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.5183   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -1.7895   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.6863   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0536    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -1.1189    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -3.0771   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -3.6156    1.2371 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 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
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 10 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
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.003   0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.669   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   1.539   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.667   0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.667   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.003   1.539   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.667  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.003  -1.539   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.001  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0029568
HETATM    1  C1  UNL     1       4.341  -2.556   0.454  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.941  -1.262   1.095  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.914  -0.112   0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.966  -0.309  -1.007  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.530  -0.488  -0.627  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.959   0.665   0.102  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.679   1.680   0.242  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.337   0.685   0.642  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.818   1.844   1.337  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.514   2.863   0.503  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.679   3.451  -0.603  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.415   4.429  -1.379  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.158  -0.486   0.493  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.011  -0.528  -0.726  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.811  -1.809  -0.776  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.731  -1.982   0.407  1.00  0.00           C  
HETATM   17  N3  UNL     1      -4.470  -3.237   0.281  1.00  0.00           N  
HETATM   18  H1  UNL     1       3.463  -3.249   0.381  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.079  -3.089   1.089  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.816  -2.402  -0.543  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.974  -1.418   1.601  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.697  -1.008   1.867  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.790   0.827   0.656  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.944  -0.070  -0.338  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.267  -1.189  -1.604  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.035   0.570  -1.676  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.370  -1.399  -0.013  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.967  -0.670  -1.575  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.024   2.394   1.860  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.503   1.583   2.177  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.826   3.753   1.134  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.471   2.474   0.113  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.230   3.943  -0.216  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.371   2.648  -1.301  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.845   5.260  -1.637  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.342   4.654  -0.982  1.00  0.00           H  
HETATM   37  H20 UNL     1      -0.570  -1.427   0.592  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.863  -0.465   1.378  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.763   0.292  -0.731  1.00  0.00           H  
HETATM   40  H23 UNL     1      -1.390  -0.518  -1.639  1.00  0.00           H  
HETATM   41  H24 UNL     1      -3.399  -1.790  -1.715  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.129  -2.686  -0.867  1.00  0.00           H  
HETATM   43  H26 UNL     1      -3.115  -2.054   1.344  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.414  -1.119   0.471  1.00  0.00           H  
HETATM   45  H28 UNL     1      -5.419  -3.077  -0.140  1.00  0.00           H  
HETATM   46  H29 UNL     1      -4.622  -3.616   1.237  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45   46
END

HMDB0029568
     RDKit          3D
N5-Hexanoylspermidine
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.3414   -2.5564    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -1.2619    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -0.1122    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -0.3086   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.4876   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    0.6648    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.6802    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.6847    0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.8441    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    2.8633    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.4515   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    4.4293   -1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.4862    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.5284   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -1.8092   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -1.9821    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696   -3.2371    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.2489    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -3.0888    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.4023   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -1.4176    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -1.0077    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.8266    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -0.0704   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -1.1888   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.5699   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.3989   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.6703   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.3935    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    1.5826    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    3.7527    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.4738    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.9430   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    2.6481   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    5.2597   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    4.6545   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -1.4269    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -0.4650    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.2923   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.5183   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -1.7895   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -2.6863   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -2.0536    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -1.1189    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -3.0771   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -3.6156    1.2371 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  8 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
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 10 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
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₉N₃O

Average Molecular Weight

243.3889

Monoisotopic Molecular Weight

243.231062565

IUPAC Name

N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

Traditional Name

N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

CAS Registry Number

97141-37-2

SMILES

CCCCCC(=O)N(CCCN)CCCCN

InChI Identifier

InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3

InChI Key

RIYFDCXURUKYPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029568)

Biofluid or Excreta

Urine (HMDB: HMDB0029568)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029568)

Source

Endogenous

Endogenous (HMDB: HMDB0029568)

Plant

Fabaceae (HMDB: HMDB0029568)

Animal

Animal (HMDB: HMDB0029568)

Exogenous

Food

Food (HMDB: HMDB0029568)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029568)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029568)

Cellular process

Cell signaling (HMDB: HMDB0029568)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029568)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029568)

Nutrient

Nutrient (HMDB: HMDB0029568)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029568)

Emulsifier (HMDB: HMDB0029568)

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
Water Solubility	2.54 g/L	ALOGPS
logP	1.22	ALOGPS
logP	0.49	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	72.96 m³·mol⁻¹	ChemAxon
Polarizability	30.6 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
DarkChem	[M+H]+	161.042	31661259
DarkChem	[M-H]-	159.497	31661259
DeepCCS	[M+H]+	162.116	30932474
DeepCCS	[M-H]-	159.697	30932474
DeepCCS	[M-2H]-	194.822	30932474
DeepCCS	[M+Na]+	170.189	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	157.0	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	163.8	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N5-Hexanoylspermidine	CCCCCC(=O)N(CCCN)CCCCN	2990.3	Standard polar	33892256
N5-Hexanoylspermidine	CCCCCC(=O)N(CCCN)CCCCN	2097.6	Standard non polar	33892256
N5-Hexanoylspermidine	CCCCCC(=O)N(CCCN)CCCCN	2084.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N5-Hexanoylspermidine,1TMS,isomer #1	CCCCCC(=O)N(CCCCN)CCCN[Si](C)(C)C	2259.5	Semi standard non polar	33892256
N5-Hexanoylspermidine,1TMS,isomer #1	CCCCCC(=O)N(CCCCN)CCCN[Si](C)(C)C	2256.1	Standard non polar	33892256
N5-Hexanoylspermidine,1TMS,isomer #2	CCCCCC(=O)N(CCCN)CCCCN[Si](C)(C)C	2237.1	Semi standard non polar	33892256
N5-Hexanoylspermidine,1TMS,isomer #2	CCCCCC(=O)N(CCCN)CCCCN[Si](C)(C)C	2258.4	Standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #1	CCCCCC(=O)N(CCCCN[Si](C)(C)C)CCCN[Si](C)(C)C	2395.6	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #1	CCCCCC(=O)N(CCCCN[Si](C)(C)C)CCCN[Si](C)(C)C	2460.8	Standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #2	CCCCCC(=O)N(CCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2437.7	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #2	CCCCCC(=O)N(CCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	2441.9	Standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #3	CCCCCC(=O)N(CCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	2398.1	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TMS,isomer #3	CCCCCC(=O)N(CCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	2435.6	Standard non polar	33892256
N5-Hexanoylspermidine,3TMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C	2517.5	Semi standard non polar	33892256
N5-Hexanoylspermidine,3TMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN[Si](C)(C)C	2607.4	Standard non polar	33892256
N5-Hexanoylspermidine,3TMS,isomer #2	CCCCCC(=O)N(CCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2561.8	Semi standard non polar	33892256
N5-Hexanoylspermidine,3TMS,isomer #2	CCCCCC(=O)N(CCCCN[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2611.9	Standard non polar	33892256
N5-Hexanoylspermidine,4TMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2729.8	Semi standard non polar	33892256
N5-Hexanoylspermidine,4TMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	2719.7	Standard non polar	33892256
N5-Hexanoylspermidine,1TBDMS,isomer #1	CCCCCC(=O)N(CCCCN)CCCN[Si](C)(C)C(C)(C)C	2510.9	Semi standard non polar	33892256
N5-Hexanoylspermidine,1TBDMS,isomer #1	CCCCCC(=O)N(CCCCN)CCCN[Si](C)(C)C(C)(C)C	2448.7	Standard non polar	33892256
N5-Hexanoylspermidine,1TBDMS,isomer #2	CCCCCC(=O)N(CCCN)CCCCN[Si](C)(C)C(C)(C)C	2488.7	Semi standard non polar	33892256
N5-Hexanoylspermidine,1TBDMS,isomer #2	CCCCCC(=O)N(CCCN)CCCCN[Si](C)(C)C(C)(C)C	2450.5	Standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #1	CCCCCC(=O)N(CCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C	2922.3	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #1	CCCCCC(=O)N(CCCCN[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C	2819.6	Standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #2	CCCCCC(=O)N(CCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2881.6	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #2	CCCCCC(=O)N(CCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.5	Standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #3	CCCCCC(=O)N(CCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.4	Semi standard non polar	33892256
N5-Hexanoylspermidine,2TBDMS,isomer #3	CCCCCC(=O)N(CCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.7	Standard non polar	33892256
N5-Hexanoylspermidine,3TBDMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C	3213.6	Semi standard non polar	33892256
N5-Hexanoylspermidine,3TBDMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN[Si](C)(C)C(C)(C)C	3077.1	Standard non polar	33892256
N5-Hexanoylspermidine,3TBDMS,isomer #2	CCCCCC(=O)N(CCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.8	Semi standard non polar	33892256
N5-Hexanoylspermidine,3TBDMS,isomer #2	CCCCCC(=O)N(CCCCN[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.9	Standard non polar	33892256
N5-Hexanoylspermidine,4TBDMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3559.3	Semi standard non polar	33892256
N5-Hexanoylspermidine,4TBDMS,isomer #1	CCCCCC(=O)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3328.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Hexanoylspermidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ai-9410000000-65eb11ec65247f304877	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-Hexanoylspermidine 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 - N5-Hexanoylspermidine 10V, Positive-QTOF	splash10-004l-2290000000-3983d11ab0d7bb866e50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 20V, Positive-QTOF	splash10-004i-9760000000-8a137727b6ef6993d6f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 40V, Positive-QTOF	splash10-0ab9-9100000000-36a48d9f8a67f6b32f34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 10V, Negative-QTOF	splash10-0006-0190000000-cf59e4c821e57e5070f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 20V, Negative-QTOF	splash10-0006-3940000000-6dd35a83fa7777e58be7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 40V, Negative-QTOF	splash10-03di-7900000000-5fd04de42cb22eb00694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 10V, Positive-QTOF	splash10-0006-0090000000-f5ee82b869862dfbcf2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 20V, Positive-QTOF	splash10-004m-6890000000-0d21bca56b612d34f32a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 40V, Positive-QTOF	splash10-0ab9-9200000000-38eae1b60f9e438f2304	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 10V, Negative-QTOF	splash10-0006-0090000000-9173d185f01636cceac2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 20V, Negative-QTOF	splash10-0006-1930000000-1dc2b24e6d4756bcd5a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-Hexanoylspermidine 40V, Negative-QTOF	splash10-0006-6900000000-0d0b858f1e99dfae85ce	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000723

KNApSAcK ID

Not Available

Chemspider ID

30776783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127607

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for N5-Hexanoylspermidine (HMDB0029568)

MOL for HMDB0029568 (N5-Hexanoylspermidine)

3D MOL for HMDB0029568 (N5-Hexanoylspermidine)

3D SDF for HMDB0029568 (N5-Hexanoylspermidine)

3D-SDF for HMDB0029568 (N5-Hexanoylspermidine)

PDB for HMDB0029568 (N5-Hexanoylspermidine)

3D PDB for HMDB0029568 (N5-Hexanoylspermidine)

SMILES for HMDB0029568 (N5-Hexanoylspermidine)

INCHI for HMDB0029568 (N5-Hexanoylspermidine)

Structure for HMDB0029568 (N5-Hexanoylspermidine)

3D Structure for HMDB0029568 (N5-Hexanoylspermidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra