Showing metabocard for Thermospermine (MMDBc0010742)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:50:03 UTC
Update Date2022-08-31 06:32:11 UTC
Metabolite IDMMDBc0010742
Metabolite Identification
Common NameThermospermine
Descriptionthermospermine 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. Propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. thermospermine is a very strong basic compound (based on its pKa). A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecafc392b0>


  Mrv0541 05041411552D          

 14 13  0  0  0  0            999 V2000
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecafc392b0>

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3D SDF for #<Metabolite:0x00007fecafc392b0>

  Mrv0541 05041411552D          

 14 13  0  0  0  0            999 V2000
    5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010742

> <DATABASE_NAME>
MIME

> <SMILES>
NCCCCNCCCNCCCN

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

> <INCHI_KEY>
DODDBCGMRAFLEB-UHFFFAOYSA-N

> <FORMULA>
C10H26N4

> <MOLECULAR_WEIGHT>
202.3402

> <EXACT_MASS>
202.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.370670311482236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.080692199483746

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.5582

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thermospermine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecafc392b0>
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PDB for #<Metabolite:0x00007fecafc392b0>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    6    8                                                       
CONECT    4    9   10                                                       
CONECT    5    1   11                                                       
CONECT    6    3   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    4   13                                                       
CONECT   10    4   14                                                       
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7    9                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for #<Metabolite:0x00007fecafc392b0>
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SMILES for #<Metabolite:0x00007fecafc392b0>
NCCCCNCCCNCCCN
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INCHI for #<Metabolite:0x00007fecafc392b0>
InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2
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Synonyms
ValueSource
1,12-Diamino-4,8-diazadodecaneChEBI
N1-(3-(3-Aminopropylamino)propyl)butane-1,4-diamineChEBI
Molecular FormulaC10H26N4
Average Mass202.3402
Monoisotopic Mass202.215746852
IUPAC Name(4-aminobutyl)({3-[(3-aminopropyl)amino]propyl})amine
Traditional Namethermospermine
CAS Registry NumberNot Available
SMILES
NCCCCNCCCNCCCN
InChI Identifier
InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2
InChI KeyDODDBCGMRAFLEB-UHFFFAOYSA-N