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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:19:34 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062649

Secondary Accession Numbers

HMDB62649

Metabolite Identification

Common Name

N(1),N(12)-diacetylsperminium(2+)

Description

N(1),N(12)-diacetylsperminium(2+) belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N(1),N(12)-diacetylsperminium(2+) is a very strong basic compound (based on its pKa).

Structure

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

HMDB0062649
     RDKit          3D
N(1),N(12)-diacetylsperminium(2+)
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.2377   -0.2663    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    1.0823    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    2.2161    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.2985    0.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    0.5425    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.8810    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.5395    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.7989   -0.6107 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0379   -0.0822    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.0614   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    0.5305   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.4140   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.2370   -1.0421 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3480   -0.7224   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0080   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1587   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.5924    1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    0.4243    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    0.7831    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   -0.1151    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3607   -0.2014    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -0.6937    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.8638   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500    2.4408    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.5417    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.0932    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -0.9654   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4733    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -2.5791   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -1.5877    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.1418   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -1.4939   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.2443    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.7531    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7591   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.6572   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0132   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.3834   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.3787   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.6496   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.6900   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0190   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.5961   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -1.0550    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.7611   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.3929   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    1.7522   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.7603   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    1.8957    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    0.4558    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.3415    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0075    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  CHG  2   8   1  13   1
M  END


  Mrv1652303231706192D          

 20 19  0  0  0  0            999 V2000
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    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
  2  4  2  0  0  0  0
  4  5  1  4  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
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2   8   1  13   1
M  END
> <DATABASE_ID>
HMDB0062649

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2

> <INCHI_KEY>
NPDTUDWGJMBVEP-UHFFFAOYSA-P

> <FORMULA>
C14H32N4O2

> <MOLECULAR_WEIGHT>
288.435

> <EXACT_MASS>
288.251429127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1558139737717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4-({3-[(1-hydroxyethylidene)amino]propyl}azaniumyl)butyl]azaniumyl}propyl)ethanimidic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-5.105915443787696

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
6.685872147946524

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.673656637768635

> <JCHEM_PKA_STRONGEST_BASIC>
10.954560414388984

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
105.319

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-({3-[(1-hydroxyethylidene)amino]propyl}ammonio)butyl]ammonio}propyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062649
     RDKit          3D
N(1),N(12)-diacetylsperminium(2+)
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.2377   -0.2663    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    1.0823    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    2.2161    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.2985    0.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    0.5425    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.8810    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.5395    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.7989   -0.6107 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0379   -0.0822    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.0614   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    0.5305   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.4140   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.2370   -1.0421 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3480   -0.7224   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0080   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1587   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.5924    1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    0.4243    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    0.7831    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   -0.1151    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3607   -0.2014    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -0.6937    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.8638   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500    2.4408    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.5417    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.0932    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -0.9654   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4733    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -2.5791   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -1.5877    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.1418   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -1.4939   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.2443    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.7531    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7591   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.6572   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0132   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.3834   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.3787   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.6496   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.6900   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0190   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.5961   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -1.0550    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.7611   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.3929   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    1.7522   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.7603   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    1.8957    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    0.4558    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.3415    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0075    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  CHG  2   8   1  13   1
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.549   8.978   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.883   6.668   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.217   6.668   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      20.886   7.438   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      27.554   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0062649
HETATM    1  C1  UNL     1      -7.238  -0.266   0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.640   1.082   0.689  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.494   2.216   0.648  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.425   1.298   0.651  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.245   0.542   0.664  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.320  -0.881   0.202  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.927  -1.539   0.257  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.062  -0.799  -0.611  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -1.038  -0.082   0.127  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.530   1.061  -0.709  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.052   0.530  -1.988  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.198  -0.414  -1.759  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.286   0.237  -1.042  1.00  0.00           N1+
HETATM   14  C10 UNL     1       3.348  -0.722  -0.810  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.670  -0.008  -1.076  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.753   1.159  -0.115  1.00  0.00           C  
HETATM   17  N4  UNL     1       4.702   0.592   1.233  1.00  0.00           N  
HETATM   18  C13 UNL     1       5.796   0.424   1.865  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.104   0.783   1.279  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.733  -0.115   3.145  1.00  0.00           O  
HETATM   21  H1  UNL     1      -8.361  -0.201   0.813  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.962  -0.694   1.757  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.930  -0.864  -0.098  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.950   2.441   1.537  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.874   0.542   1.747  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.406   1.093   0.121  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.659  -0.965  -0.836  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.914  -1.473   0.934  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.078  -2.579  -0.106  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.585  -1.588   1.309  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.564  -0.142  -1.240  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.610  -1.494  -1.278  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.404   0.244   1.120  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.148  -0.753   0.305  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.363   1.759  -0.942  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.192   1.657  -0.108  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.742  -0.013  -2.519  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.465   1.383  -2.599  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.909  -1.379  -1.320  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.626  -0.650  -2.778  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.983   0.690  -0.162  1.00  0.00           H  
HETATM   42  H22 UNL     1       2.605   1.019  -1.688  1.00  0.00           H  
HETATM   43  H23 UNL     1       3.218  -1.596  -1.476  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.277  -1.055   0.240  1.00  0.00           H  
HETATM   45  H25 UNL     1       5.474  -0.761  -0.859  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.722   0.393  -2.086  1.00  0.00           H  
HETATM   47  H27 UNL     1       5.675   1.752  -0.260  1.00  0.00           H  
HETATM   48  H28 UNL     1       3.841   1.760  -0.247  1.00  0.00           H  
HETATM   49  H29 UNL     1       7.166   1.896   1.230  1.00  0.00           H  
HETATM   50  H30 UNL     1       7.930   0.456   1.938  1.00  0.00           H  
HETATM   51  H31 UNL     1       7.274   0.342   0.292  1.00  0.00           H  
HETATM   52  H32 UNL     1       6.467   0.008   3.839  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18
CONECT   18   19   20
CONECT   19   49   50   51
CONECT   20   52
END

HMDB0062649
     RDKit          3D
N(1),N(12)-diacetylsperminium(2+)
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.2377   -0.2663    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400    1.0823    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    2.2161    0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.2985    0.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    0.5425    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.8810    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.5395    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -0.7989   -0.6107 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0379   -0.0822    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.0614   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    0.5305   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.4140   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.2370   -1.0421 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3480   -0.7224   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.0080   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1587   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.5924    1.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    0.4243    1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    0.7831    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   -0.1151    3.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3607   -0.2014    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9616   -0.6937    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.8638   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500    2.4408    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.5417    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.0932    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589   -0.9654   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.4733    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -2.5791   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -1.5877    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.1418   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -1.4939   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.2443    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -0.7531    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.7591   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.6572   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0132   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    1.3834   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.3787   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.6496   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    0.6900   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0190   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.5961   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -1.0550    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -0.7611   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220    0.3929   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    1.7522   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.7603   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    1.8957    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    0.4558    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.3415    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669    0.0075    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
 17 18  2  3
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 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
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
M  CHG  2   8   1  13   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N(1),N(12)-Diacetylspermine	ChEBI

Chemical Formula

C₁₄H₃₂N₄O₂

Average Molecular Weight

288.435

Monoisotopic Molecular Weight

288.251429127

IUPAC Name

N-(3-{[4-({3-[(1-hydroxyethylidene)amino]propyl}azaniumyl)butyl]azaniumyl}propyl)ethanimidic acid

Traditional Name

N-(3-{[4-({3-[(1-hydroxyethylidene)amino]propyl}ammonio)butyl]ammonio}propyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O

InChI Identifier

InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2

InChI Key

NPDTUDWGJMBVEP-UHFFFAOYSA-P

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium ion (CHEBI:58550 )

Ontology

Not Available

Not Available

Not Available

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	0.0021 g/l	ALOGPS
LogP	-1.23	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.54	ALOGPS
logP	-5.1	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	10.95	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.4 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	105.32 m³·mol⁻¹	ChemAxon
Polarizability	36.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.967	30932474
DeepCCS	[M-H]-	155.609	30932474
DeepCCS	[M-2H]-	188.494	30932474
DeepCCS	[M+Na]+	164.06	30932474
AllCCS	[M+H]+	171.2	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.3	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(1),N(12)-diacetylsperminium(2+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O	3736.0	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O	2560.9	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+)	CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O	2456.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(1),N(12)-diacetylsperminium(2+),1TMS,isomer #1	CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C	2527.9	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),1TMS,isomer #2	CC(O)=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O)[Si](C)(C)C	2702.5	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C)O[Si](C)(C)C	2596.6	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C	2634.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TMS,isomer #3	CC(O)=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C	2630.8	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TMS,isomer #4	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O)[Si](C)(C)C)[Si](C)(C)C	2806.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C	2896.0	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2711.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2548.0	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3019.1	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2735.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2687.9	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3454.5	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2858.0	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2742.1	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3596.1	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2860.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2739.4	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3600.9	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2998.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2856.6	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3974.9	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2766.7	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2621.8	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2985.5	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2868.5	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2680.2	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3188.7	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2929.0	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	2843.5	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3541.8	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2935.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2838.0	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3554.6	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3224.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3061.9	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	4029.2	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2917.9	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2760.3	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3170.0	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3124.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3019.2	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C	3649.8	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),6TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3048.0	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),6TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2933.6	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),6TMS,isomer #1	CC(=NCCC[N+](CCCC[N+](CCCN=C(C)O[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3362.4	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),1TBDMS,isomer #1	CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C	2725.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),1TBDMS,isomer #2	CC(O)=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O)[Si](C)(C)C(C)(C)C	2867.3	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TBDMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.7	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TBDMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.9	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TBDMS,isomer #3	CC(O)=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3082.0	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TBDMS,isomer #4	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),2TBDMS,isomer #5	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.7	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3308.5	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3014.7	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #1	CC(=NCCC[NH2+]CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3157.6	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3410.6	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.0	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #2	CC(O)=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.2	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3456.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.6	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH2+]CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.7	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3464.8	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.1	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #4	CC(O)=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3797.1	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.4	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),3TBDMS,isomer #5	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4149.5	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3596.1	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3145.5	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[NH+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3270.7	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3636.6	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3341.8	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #2	CC(=NCCC[NH2+]CCCC[N+](CCCN=C(C)O[Si](C)(C)C(C)(C)C)([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3551.2	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[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	3744.2	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[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	3523.0	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #3	CC(O)=NCCC[N+](CCCC[NH+](CCCN=C(C)O[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	3849.2	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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	3755.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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	3518.1	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #4	CC(O)=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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	3858.1	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([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	3887.3	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([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	4000.7	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),4TBDMS,isomer #5	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O)([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	4355.7	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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)O[Si](C)(C)C(C)(C)C	3919.4	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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)O[Si](C)(C)C(C)(C)C	3507.2	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #1	CC(=NCCC[NH+](CCCC[N+](CCCN=C(C)O[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)O[Si](C)(C)C(C)(C)C	3651.0	Standard polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[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)[Si](C)(C)C(C)(C)C	4034.5	Semi standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[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)[Si](C)(C)C(C)(C)C	3931.8	Standard non polar	33892256
N(1),N(12)-diacetylsperminium(2+),5TBDMS,isomer #2	CC(O)=NCCC[N+](CCCC[N+](CCCN=C(C)O[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)[Si](C)(C)C(C)(C)C	4168.1	Standard polar	33892256

Spectra

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44123436

PDB ID

Not Available

ChEBI ID

58550

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N(1),N(12)-diacetylsperminium(2+) (HMDB0062649)

MOL for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

3D MOL for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

3D SDF for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

3D-SDF for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

PDB for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

3D PDB for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

SMILES for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

INCHI for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

Structure for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

3D Structure for HMDB0062649 (N(1),N(12)-diacetylsperminium(2+))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra