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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:57:16 UTC

Update Date

2021-09-26 22:52:50 UTC

HMDB ID

HMDB0244823

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide

Description

N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide, also known as 2,5-bis(4-amidinophenyl)furan-bis-O-methylamidoxime or DB289 CPD, belongs to the class of organic compounds known as 2,5-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C5-positions. Based on a literature review very few articles have been published on N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N'-methoxy-4-[5-[4-(n'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 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


  Mrv1652306131722012D          

 27 29  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -6.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0244823
     RDKit          3D
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboxim...
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.8468   -0.0830    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.6343    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -0.7619   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5890   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -2.8270   -0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.9910   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.6954   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.0514   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.2826   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    0.8898   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.2192   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.4043   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.1614   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.8928   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.3788   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.6629    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.3031   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -0.0593    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5488    0.7855    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -1.3918    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.6131    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -0.6627    2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    1.5733   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    1.8590   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.3149   -0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.9983   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.3738   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509    0.7146    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.8746    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    0.3358    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.2845   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -3.4727   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -2.7493   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.6703   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    2.9863   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    3.3144   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.1991    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.6644    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    1.7786   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666   -2.1585   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -0.3736    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.0462    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477    0.2538    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299    2.3463   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.8607   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.0535   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.8998   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 13 25  1  0
  9 26  1  0
 26 27  2  0
 27  6  1  0
 25 10  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv1652306131722012D          

 27 29  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -6.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244823

> <DATABASE_NAME>
hmdb

> <SMILES>
CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

> <INCHI_KEY>
UKOQVLAXCBRRGH-UHFFFAOYSA-N

> <FORMULA>
C20H20N4O3

> <MOLECULAR_WEIGHT>
364.405

> <EXACT_MASS>
364.15354052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.618324229324365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methoxy-4-{5-[4-(N-methoxycarbamimidoyl)phenyl]furan-2-yl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.9681059136666663

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.834888574621434

> <JCHEM_POLAR_SURFACE_AREA>
103.36

> <JCHEM_REFRACTIVITY>
145.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methoxy-4-{5-[4-(N-methoxycarbamimidoyl)phenyl]furan-2-yl}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244823
     RDKit          3D
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboxim...
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.8468   -0.0830    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.6343    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -0.7619   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5890   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -2.8270   -0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.9910   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.6954   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.0514   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.2826   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    0.8898   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.2192   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.4043   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.1614   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.8928   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.3788   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.6629    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.3031   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -0.0593    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5488    0.7855    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -1.3918    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.6131    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -0.6627    2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    1.5733   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    1.8590   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.3149   -0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.9983   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.3738   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509    0.7146    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.8746    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    0.3358    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.2845   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -3.4727   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -2.7493   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.6703   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    2.9863   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    3.3144   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.1991    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.6644    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    1.7786   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666   -2.1585   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -0.3736    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.0462    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477    0.2538    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299    2.3463   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.8607   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.0535   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.8998   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 13 25  1  0
  9 26  1  0
 26 27  2  0
 27  6  1  0
 25 10  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.057  -9.663   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.589  -9.502   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -2.431 -11.070   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -3.336 -12.316   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.710 -13.723   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0244823
HETATM    1  C1  UNL     1       7.847  -0.083   1.224  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.327  -0.634   0.035  1.00  0.00           O  
HETATM    3  N1  UNL     1       7.372  -0.762  -0.897  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.246  -1.589  -0.608  1.00  0.00           C  
HETATM    5  N2  UNL     1       6.374  -2.827  -0.331  1.00  0.00           N  
HETATM    6  C3  UNL     1       4.911  -0.991  -0.633  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.761  -1.695  -0.370  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.516  -1.051  -0.413  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.406   0.283  -0.714  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.089   0.890  -0.742  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.836   2.219  -1.029  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.549   2.404  -0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.046   1.161  -0.621  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.482   0.893  -0.435  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.868  -0.379  -0.106  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.220  -0.663   0.076  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.189   0.303  -0.065  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.585  -0.059   0.139  1.00  0.00           C  
HETATM   19  N3  UNL     1      -7.549   0.785   0.025  1.00  0.00           N  
HETATM   20  N4  UNL     1      -6.943  -1.392   0.480  1.00  0.00           N  
HETATM   21  O2  UNL     1      -7.506  -1.613   1.675  1.00  0.00           O  
HETATM   22  C16 UNL     1      -7.179  -0.663   2.629  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.786   1.573  -0.395  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.432   1.859  -0.578  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.064   0.315  -0.509  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.554   0.998  -0.979  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.781   0.374  -0.939  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.551   0.715   1.525  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.791  -0.875   2.021  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.828   0.336   1.117  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.437  -0.284  -1.795  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.612  -3.473  -0.116  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.814  -2.749  -0.129  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.646  -1.670  -0.194  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.534   2.986  -1.268  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.111   3.314  -1.117  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.177  -1.199   0.025  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.553  -1.664   0.338  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.465   1.779  -0.213  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.767  -2.158  -0.189  1.00  0.00           H  
HETATM   41  H14 UNL     1      -8.137  -0.374   3.138  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.441  -1.046   3.382  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.748   0.254   2.217  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.530   2.346  -0.511  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.142   2.861  -0.836  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.533   2.053  -1.222  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.699   0.900  -1.140  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   31
CONECT    4    5    5    6
CONECT    5   32
CONECT    6    7    7   27
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   26
CONECT   10   11   11   25
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   25
CONECT   14   15   15   24
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   23
CONECT   18   19   19   20
CONECT   19   39
CONECT   20   21   40
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   24   24   44
CONECT   24   45
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0244823
     RDKit          3D
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboxim...
 47 49  0  0  0  0  0  0  0  0999 V2000
    7.8468   -0.0830    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.6343    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -0.7619   -0.8975 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.5890   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -2.8270   -0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.9910   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -1.6954   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.0514   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.2826   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    0.8898   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.2192   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.4043   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    1.1614   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.8928   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.3788   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.6629    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    0.3031   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -0.0593    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5488    0.7855    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430   -1.3918    0.4800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059   -1.6131    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -0.6627    2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    1.5733   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    1.8590   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    0.3149   -0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.9983   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    0.3738   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509    0.7146    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.8746    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8279    0.3358    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.2845   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -3.4727   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139   -2.7493   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.6703   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    2.9863   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    3.3144   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.1991    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.6644    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4647    1.7786   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7666   -2.1585   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -0.3736    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411   -1.0462    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477    0.2538    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299    2.3463   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.8607   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.0535   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.8998   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 18 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  1  0
 23 24  2  0
 13 25  1  0
  9 26  1  0
 26 27  2  0
 27  6  1  0
 25 10  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,5-Bis(4-amidinophenyl)furan-bis-O-methylamidoxime	HMDB
DB289 CPD	HMDB
Pafuramidine	HMDB

Chemical Formula

C₂₀H₂₀N₄O₃

Average Molecular Weight

364.405

Monoisotopic Molecular Weight

364.15354052

IUPAC Name

N-methoxy-4-{5-[4-(N-methoxycarbamimidoyl)phenyl]furan-2-yl}benzene-1-carboximidamide

Traditional Name

N-methoxy-4-{5-[4-(N-methoxycarbamimidoyl)phenyl]furan-2-yl}benzenecarboximidamide

CAS Registry Number

Not Available

SMILES

CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC

InChI Identifier

InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

InChI Key

UKOQVLAXCBRRGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Diphenylfurans

Direct Parent

2,5-diphenylfurans

Alternative Parents

Substituents

2,5-diphenylfuran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Amidine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	2.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	103.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.42 m³·mol⁻¹	ChemAxon
Polarizability	40.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.001	30932474
DeepCCS	[M-H]-	181.643	30932474
DeepCCS	[M-2H]-	215.758	30932474
DeepCCS	[M+Na]+	190.885	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide	CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC	4580.3	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide	CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC	3488.6	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide	CONC(=N)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(=N)NOC	3774.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3858.5	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3564.8	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	5250.1	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	3837.7	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	3599.8	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	5158.3	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3791.7	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3603.1	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	4950.8	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3775.7	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3643.3	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	4915.6	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3789.5	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3676.8	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	4687.5	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #4	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	3732.2	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #4	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	3718.9	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TMS,isomer #4	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)NOC)C=C3)O2)C=C1	4884.5	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3718.3	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3701.3	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	4494.9	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3703.1	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	3812.1	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TMS,isomer #2	CONC(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1	4517.2	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TMS,isomer #1	CON(C(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3721.5	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TMS,isomer #1	CON(C(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	3890.1	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TMS,isomer #1	CON(C(=N[Si](C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C)N(OC)[Si](C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C	4174.5	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4155.3	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	3767.7	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #1	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	5066.1	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	4128.4	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	3827.3	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,1TBDMS,isomer #2	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	4993.0	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4275.7	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4018.3	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4774.2	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4254.8	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4060.5	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4766.9	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4299.6	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4123.2	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #3	CONC(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4599.5	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #4	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	4218.2	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #4	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	4162.0	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,2TBDMS,isomer #4	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)NOC)C=C3)O2)C=C1	4755.4	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4364.5	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4333.1	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #1	CON(C(=N)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4498.8	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4338.7	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4431.4	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,3TBDMS,isomer #2	CONC(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1	4520.6	Standard polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TBDMS,isomer #1	CON(C(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4486.8	Semi standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TBDMS,isomer #1	CON(C(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4678.7	Standard non polar	33892256
N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide,4TBDMS,isomer #1	CON(C(=N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N(OC)[Si](C)(C)C(C)(C)C)C=C3)O2)C=C1)[Si](C)(C)C(C)(C)C	4326.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-0149000000-24cd092c7e88656d3df9	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 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 - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 10V, Positive-QTOF	splash10-014i-0009000000-9ddb8ddfde19ce1a821e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 20V, Positive-QTOF	splash10-00kr-0029000000-0085f53e5cc151f28f16	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 40V, Positive-QTOF	splash10-000j-1092000000-6ca1a9d4df68319b9dc2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 10V, Negative-QTOF	splash10-03di-0009000000-07bb737091b45c1b1bad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 20V, Negative-QTOF	splash10-0gx0-1009000000-26e9a4096220abd81348	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 40V, Negative-QTOF	splash10-0fuf-4049000000-165f0c6a25d90dbf3991	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 10V, Positive-QTOF	splash10-014i-0009000000-24b544eaebf843e28724	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 20V, Positive-QTOF	splash10-014i-0019000000-1abc8111540c49543182	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 40V, Positive-QTOF	splash10-00di-0192000000-00172a3b8a1a60fa23f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 10V, Negative-QTOF	splash10-03di-0009000000-0ee33751f92ecc65477f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 20V, Negative-QTOF	splash10-03di-0029000000-b8c468ae1e4a6fc4aace	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide 40V, Negative-QTOF	splash10-014i-4498000000-f21e167424ac0075e055	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06532

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4586633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pafuramidine

METLIN ID

Not Available

PubChem Compound

459963

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide (HMDB0244823)

MOL for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

3D MOL for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

3D SDF for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

3D-SDF for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

PDB for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

3D PDB for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

SMILES for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

INCHI for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

Structure for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

3D Structure for HMDB0244823 (N'-Methoxy-4-[5-[4-(N'-methoxycarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra