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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:23:45 UTC

Update Date

2021-09-26 23:12:46 UTC

HMDB ID

HMDB0256810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propamidine

Description

Propamidine belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Propamidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propamidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propamidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256810
     RDKit          3D
Propamidine
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.6570   -1.0672    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.0887    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2563    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.2424   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.4813   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.6802   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.5704   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.8068   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.1352   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.8645    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2318    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8802    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.5313    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5411    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.2889   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.0467    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.2342   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.6736   -0.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5431    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.9532    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.7032    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    0.6570   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.8519   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -2.0563    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.9964   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    1.4731    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -2.3755   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.6710   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.3123   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.9463   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.6593    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.3342    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.9276    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.2842    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.5586    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -2.0860   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -1.6588   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    1.9526    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    2.0584   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    1.9364    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.5316    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.5556   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.8498   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23  4  1  0
 21 13  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 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
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

  Mrv0541 05041412092D          

 23 24  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256810

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

> <INCHI_KEY>
WTFXJFJYEJZMFO-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O2

> <MOLECULAR_WEIGHT>
312.3663

> <EXACT_MASS>
312.158625904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.621273040327694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.3605208449999995

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.12730416268465

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
111.28380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propamidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256810
     RDKit          3D
Propamidine
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.6570   -1.0672    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.0887    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2563    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.2424   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.4813   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.6802   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.5704   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.8068   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.1352   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.8645    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2318    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8802    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.5313    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5411    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.2889   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.0467    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.2342   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.6736   -0.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5431    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.9532    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.7032    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    0.6570   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.8519   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -2.0563    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.9964   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    1.4731    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -2.3755   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.6710   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.3123   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.9463   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.6593    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.3342    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.9276    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.2842    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.5586    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -2.0860   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -1.6588   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    1.9526    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    2.0584   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    1.9364    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.5316    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.5556   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.8498   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23  4  1  0
 21 13  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 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
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   10   11                                                       
CONECT    2    6   12                                                       
CONECT    3    7   12                                                       
CONECT    4    8   13                                                       
CONECT    5    9   13                                                       
CONECT    6    2   14                                                       
CONECT    7    3   14                                                       
CONECT    8    4   15                                                       
CONECT    9    5   15                                                       
CONECT   10    1   22                                                       
CONECT   11    1   23                                                       
CONECT   12    2    3   16                                                  
CONECT   13    4    5   17                                                  
CONECT   14    6    7   22                                                  
CONECT   15    8    9   23                                                  
CONECT   16   12   18   19                                                  
CONECT   17   13   20   21                                                  
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21   17                                                            
CONECT   22   10   14                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0256810
HETATM    1  N1  UNL     1       7.657  -1.067   0.171  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.853  -0.089   0.017  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.357   1.256   0.081  1.00  0.00           N  
HETATM    4  C2  UNL     1       5.444  -0.242  -0.221  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.859  -1.481  -0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.525  -1.680  -0.524  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.668  -0.570  -0.689  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.339  -0.807  -0.916  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.355   0.135  -1.046  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.117   0.865   0.270  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.320  -0.232   1.241  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.452  -0.880   0.850  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.733  -0.531   0.646  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.603  -1.541   0.209  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.914  -1.289  -0.023  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.479  -0.047   0.150  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.876   0.234  -0.095  1.00  0.00           C  
HETATM   18  N3  UNL     1      -7.671  -0.674  -0.491  1.00  0.00           N  
HETATM   19  N4  UNL     1      -7.362   1.543   0.112  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.621   0.953   0.583  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.268   0.703   0.825  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.266   0.657  -0.609  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.620   0.852  -0.380  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.405  -2.056   0.145  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.077   1.996  -0.591  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.025   1.473   0.835  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.499  -2.376  -0.177  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.071  -2.671  -0.586  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.615  -0.312  -1.370  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.595   0.946  -1.791  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.611   1.659   0.132  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.030   1.334   0.660  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.563  -0.928   1.291  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.424   0.284   2.223  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.222  -2.559   0.049  1.00  0.00           H  
HETATM   36  H13 UNL     1      -5.572  -2.086  -0.362  1.00  0.00           H  
HETATM   37  H14 UNL     1      -7.503  -1.659  -0.691  1.00  0.00           H  
HETATM   38  H15 UNL     1      -7.302   1.953   1.063  1.00  0.00           H  
HETATM   39  H16 UNL     1      -7.766   2.058  -0.689  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.038   1.936   0.727  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.644   1.532   1.180  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.644   1.556  -0.772  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.028   1.850  -0.327  1.00  0.00           H  
CONECT    1    2    2   24
CONECT    2    3    4
CONECT    3   25   26
CONECT    4    5    5   23
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   22
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13
CONECT   13   14   14   21
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   20
CONECT   17   18   18   19
CONECT   18   37
CONECT   19   38   39
CONECT   20   21   21   40
CONECT   21   41
CONECT   22   23   23   42
CONECT   23   43
END

HMDB0256810
     RDKit          3D
Propamidine
 43 44  0  0  0  0  0  0  0  0999 V2000
    7.6570   -1.0672    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.0887    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2563    0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.2424   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.4813   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.6802   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.5704   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -0.8068   -0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.1352   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    0.8645    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2318    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8802    0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.5313    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028   -1.5411    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.2889   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.0467    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.2342   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6711   -0.6736   -0.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5431    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.9532    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.7032    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657    0.6570   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.8519   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -2.0563    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.9964   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    1.4731    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -2.3755   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.6710   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -0.3123   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.9463   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    1.6593    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.3342    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.9276    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.2842    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -2.5586    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5720   -2.0860   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5026   -1.6588   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3017    1.9526    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7658    2.0584   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    1.9364    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.5316    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.5556   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.8498   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23  4  1  0
 21 13  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 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
 14 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-(1,3-Propanediylbis(oxy))bis-benzenecarboximidamide	ChEBI
4,4'-(Trimethylenedioxy)dibenzamidine	ChEBI
Propamidina	ChEBI
Propamidinum	ChEBI
1,3-Bis(P-amidinophenoxy)propane	MeSH
DAPP-H	MeSH
1,3-Di-(P-amidinophenoxymethyl)-propane	MeSH
DAPP-BR	MeSH
Propamidine dihydrochloride	MeSH
1,3-Di-(4-amidinophenoxy)propane	MeSH

Chemical Formula

C₁₇H₂₀N₄O₂

Average Molecular Weight

312.3663

Monoisotopic Molecular Weight

312.158625904

IUPAC Name

4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

Traditional Name

propamidine

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1

InChI Identifier

InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

InChI Key

WTFXJFJYEJZMFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboximidamide
Ether
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:87462 )
guanidines (CHEBI:87462 )
polyether (CHEBI:87462 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256810)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.45	ALOGPS
logP	1.36	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	12.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.28 m³·mol⁻¹	ChemAxon
Polarizability	34.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.02	30932474
DeepCCS	[M-H]-	174.662	30932474
DeepCCS	[M-2H]-	208.208	30932474
DeepCCS	[M+Na]+	183.56	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	177.1	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propamidine	NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1	4571.0	Standard polar	33892256
Propamidine	NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1	3051.9	Standard non polar	33892256
Propamidine	NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1	3581.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propamidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3550.3	Semi standard non polar	33892256
Propamidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3042.1	Standard non polar	33892256
Propamidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4841.1	Standard polar	33892256
Propamidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3491.7	Semi standard non polar	33892256
Propamidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3007.6	Standard non polar	33892256
Propamidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	5003.0	Standard polar	33892256
Propamidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3769.2	Semi standard non polar	33892256
Propamidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3086.5	Standard non polar	33892256
Propamidine,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	4489.4	Standard polar	33892256
Propamidine,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C	3712.8	Semi standard non polar	33892256
Propamidine,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C	3106.9	Standard non polar	33892256
Propamidine,2TMS,isomer #2	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C	4725.4	Standard polar	33892256
Propamidine,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3567.8	Semi standard non polar	33892256
Propamidine,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	2994.3	Standard non polar	33892256
Propamidine,2TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4629.8	Standard polar	33892256
Propamidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3662.8	Semi standard non polar	33892256
Propamidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3061.8	Standard non polar	33892256
Propamidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	4710.6	Standard polar	33892256
Propamidine,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C1	3571.6	Semi standard non polar	33892256
Propamidine,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C1	2963.3	Standard non polar	33892256
Propamidine,2TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C1	4922.7	Standard polar	33892256
Propamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3794.5	Semi standard non polar	33892256
Propamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3162.6	Standard non polar	33892256
Propamidine,3TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4350.0	Standard polar	33892256
Propamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3678.4	Semi standard non polar	33892256
Propamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	3063.0	Standard non polar	33892256
Propamidine,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1	4255.9	Standard polar	33892256
Propamidine,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3602.6	Semi standard non polar	33892256
Propamidine,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3053.2	Standard non polar	33892256
Propamidine,3TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4328.8	Standard polar	33892256
Propamidine,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3651.2	Semi standard non polar	33892256
Propamidine,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3133.6	Standard non polar	33892256
Propamidine,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4626.3	Standard polar	33892256
Propamidine,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	3557.4	Semi standard non polar	33892256
Propamidine,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	3018.3	Standard non polar	33892256
Propamidine,3TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	4539.7	Standard polar	33892256
Propamidine,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3762.7	Semi standard non polar	33892256
Propamidine,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3243.2	Standard non polar	33892256
Propamidine,4TMS,isomer #1	C[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	4195.6	Standard polar	33892256
Propamidine,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3681.6	Semi standard non polar	33892256
Propamidine,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3133.7	Standard non polar	33892256
Propamidine,4TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4127.8	Standard polar	33892256
Propamidine,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3695.3	Semi standard non polar	33892256
Propamidine,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3133.3	Standard non polar	33892256
Propamidine,4TMS,isomer #3	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3953.7	Standard polar	33892256
Propamidine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	3609.8	Semi standard non polar	33892256
Propamidine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	3089.0	Standard non polar	33892256
Propamidine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C1	4068.9	Standard polar	33892256
Propamidine,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3598.1	Semi standard non polar	33892256
Propamidine,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3067.3	Standard non polar	33892256
Propamidine,4TMS,isomer #5	C[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4319.9	Standard polar	33892256
Propamidine,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3697.9	Semi standard non polar	33892256
Propamidine,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3194.0	Standard non polar	33892256
Propamidine,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3840.0	Standard polar	33892256
Propamidine,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3647.8	Semi standard non polar	33892256
Propamidine,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3141.3	Standard non polar	33892256
Propamidine,5TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3805.8	Standard polar	33892256
Propamidine,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3641.2	Semi standard non polar	33892256
Propamidine,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3197.0	Standard non polar	33892256
Propamidine,6TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3556.8	Standard polar	33892256
Propamidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3799.6	Semi standard non polar	33892256
Propamidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3258.6	Standard non polar	33892256
Propamidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4789.1	Standard polar	33892256
Propamidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3692.7	Semi standard non polar	33892256
Propamidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3213.2	Standard non polar	33892256
Propamidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4971.5	Standard polar	33892256
Propamidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4272.2	Semi standard non polar	33892256
Propamidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3516.4	Standard non polar	33892256
Propamidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4415.9	Standard polar	33892256
Propamidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
Propamidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3467.4	Standard non polar	33892256
Propamidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4614.9	Standard polar	33892256
Propamidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4044.1	Semi standard non polar	33892256
Propamidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	3403.6	Standard non polar	33892256
Propamidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1	4556.8	Standard polar	33892256
Propamidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4122.0	Semi standard non polar	33892256
Propamidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3468.8	Standard non polar	33892256
Propamidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4675.4	Standard polar	33892256
Propamidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3980.7	Semi standard non polar	33892256
Propamidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3369.5	Standard non polar	33892256
Propamidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4929.5	Standard polar	33892256
Propamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4482.1	Semi standard non polar	33892256
Propamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3666.7	Standard non polar	33892256
Propamidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4295.8	Standard polar	33892256
Propamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4372.3	Semi standard non polar	33892256
Propamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3602.6	Standard non polar	33892256
Propamidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4270.6	Standard polar	33892256
Propamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4264.7	Semi standard non polar	33892256
Propamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3553.6	Standard non polar	33892256
Propamidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4342.0	Standard polar	33892256
Propamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4322.9	Semi standard non polar	33892256
Propamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3612.6	Standard non polar	33892256
Propamidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4594.5	Standard polar	33892256
Propamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4219.6	Semi standard non polar	33892256
Propamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3527.1	Standard non polar	33892256
Propamidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4572.9	Standard polar	33892256
Propamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4580.8	Semi standard non polar	33892256
Propamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3833.8	Standard non polar	33892256
Propamidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4162.0	Standard polar	33892256
Propamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4495.3	Semi standard non polar	33892256
Propamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3746.3	Standard non polar	33892256
Propamidine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4188.0	Standard polar	33892256
Propamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4529.4	Semi standard non polar	33892256
Propamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.2	Standard non polar	33892256
Propamidine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4083.7	Standard polar	33892256
Propamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4384.1	Semi standard non polar	33892256
Propamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3703.3	Standard non polar	33892256
Propamidine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4202.3	Standard polar	33892256
Propamidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4408.7	Semi standard non polar	33892256
Propamidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3691.0	Standard non polar	33892256
Propamidine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4439.3	Standard polar	33892256
Propamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4628.8	Semi standard non polar	33892256
Propamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3878.5	Standard non polar	33892256
Propamidine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3987.0	Standard polar	33892256
Propamidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4542.4	Semi standard non polar	33892256
Propamidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3834.3	Standard non polar	33892256
Propamidine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4031.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propamidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c0a-0911000000-b4ede31a82581d70003e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propamidine 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 - Propamidine 10V, Positive-QTOF	splash10-03di-0319000000-3dee07e9eb90f9f33f8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propamidine 20V, Positive-QTOF	splash10-01tj-0943000000-1bd6cc3aa9a3c369a0de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propamidine 40V, Positive-QTOF	splash10-007c-3900000000-eec10aea68832a279274	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propamidine 10V, Negative-QTOF	splash10-03di-0409000000-6175ffcee41640742b57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propamidine 20V, Negative-QTOF	splash10-01p9-0903000000-174833cbbd3a1a0139bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propamidine 40V, Negative-QTOF	splash10-000i-4900000000-03deb8b5f9b5411dc622	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13296

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propamidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

87462

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Propamidine (HMDB0256810)

MOL for HMDB0256810 (Propamidine)

3D MOL for HMDB0256810 (Propamidine)

3D SDF for HMDB0256810 (Propamidine)

3D-SDF for HMDB0256810 (Propamidine)

PDB for HMDB0256810 (Propamidine)

3D PDB for HMDB0256810 (Propamidine)

SMILES for HMDB0256810 (Propamidine)

INCHI for HMDB0256810 (Propamidine)

Structure for HMDB0256810 (Propamidine)

3D Structure for HMDB0256810 (Propamidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra