MiMeDB: Showing metabocard for Methanofuran (MMDBc0010138)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:25:06 UTC

Update Date

2025-10-07 16:05:42 UTC

Metabolite ID

MMDBc0010138

Metabolite Identification

Common Name

Methanofuran

Description

Methanofuran is a coenzyme belonging to the class of metabolites known as methanofurans, which play a crucial role in the methanogenic pathway of archaea. This compound serves as a primary C1 acceptor during carbon dioxide fixation, facilitating the reduction and condensation of CO2 to formyl-methanofuran, a reaction catalyzed by formyl-methanofuran dehydrogenase (Fmd) (PMID:34516836 ). Methanofuran is integral to the functioning of multienzymatic complexes like FMDs, which are highly efficient in biological CO2 conversion (PMID:39584476 ). The biosynthesis of methanofurans involves specific enzymes, such as MfnB, which catalyzes the condensation of glyceraldehyde-3-phosphate to produce 4‑(hydroxymethyl)-2-furancarboxaldehyde-phosphate (PMID:39215799 ). The conservation of methanofuran and related coenzymes has been highlighted through purifying selection analyses, underscoring their critical metabolic functions (PMID:40051064 ). Furthermore, environmental factors such as plasticizers and antibiotics have been shown to inhibit methanofuran biosynthesis, thereby impacting methane metabolism and overall microbial activity (PMIDs:38759407, 34530275). Understanding the biochemical pathways involving methanofuran is essential for elucidating the mechanisms of archaeal methanogenesis and its ecological implications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104252D          

 53 54  0  0  0  0            999 V2000
  -12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1865   12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5590   12.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5191   13.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7385   13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0439   13.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3260   13.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 36 14  1  4  0  0  0
 36 27  2  0  0  0  0
 37 26  1  4  0  0  0
 37 28  2  0  0  0  0
 38 25  1  4  0  0  0
 38 29  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 17  1  0  0  0  0
 52 21  1  0  0  0  0
 53 18  1  0  0  0  0
 53 22  1  0  0  0  0
M  END


  Mrv1652305152104252D          

 53 54  0  0  0  0            999 V2000
  -12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1865   12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5590   12.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5191   13.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7385   13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0439   13.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3260   13.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 36 14  1  4  0  0  0
 36 27  2  0  0  0  0
 37 26  1  4  0  0  0
 37 28  2  0  0  0  0
 38 25  1  4  0  0  0
 38 29  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 30  1  0  0  0  0
 44 31  2  0  0  0  0
 45 31  1  0  0  0  0
 46 32  2  0  0  0  0
 47 32  1  0  0  0  0
 48 33  2  0  0  0  0
 49 33  1  0  0  0  0
 50 34  2  0  0  0  0
 51 34  1  0  0  0  0
 52 17  1  0  0  0  0
 52 21  1  0  0  0  0
 53 18  1  0  0  0  0
 53 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010138

> <DATABASE_NAME>
MIME

> <SMILES>
NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

> <INCHI_KEY>
CKRUWFDORAQSRC-UHFFFAOYSA-N

> <FORMULA>
C34H44N4O15

> <MOLECULAR_WEIGHT>
748.739

> <EXACT_MASS>
748.280316733

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01298382605538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
1.6874384016666668

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.188785101458051

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7088690535287903

> <JCHEM_POLAR_SURFACE_AREA>
332.65999999999997

> <JCHEM_REFRACTIVITY>
180.18810000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -24.006  23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340  23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.674  21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339  21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.081  23.244   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -34.644  24.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.341  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -30.836  25.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.006  21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -30.675  23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -26.674  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -33.112  24.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.672  21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337  21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -35.549  25.473   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -20.005  20.790   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -13.337  13.860   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -14.670  19.250   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0     -18.672  23.100   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -14.670  11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.338  19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.336  14.630   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.337  23.100   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003  20.790   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -16.004  12.320   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.338  14.630   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -28.007  23.870   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -32.342  25.722   0.000  0.00  0.00           O+0
CONECT    1    3   19                                                       
CONECT    2    4   19                                                       
CONECT    3    1   21                                                       
CONECT    4    2   21                                                       
CONECT    5    9   23                                                       
CONECT    6   12   24                                                       
CONECT    7   10   25                                                       
CONECT    8   11   26                                                       
CONECT    9    5   28                                                       
CONECT   10    7   27                                                       
CONECT   11    8   29                                                       
CONECT   12    6   30                                                       
CONECT   13   14   19                                                       
CONECT   14   13   36                                                       
CONECT   15   20   22                                                       
CONECT   16   22   35                                                       
CONECT   17   20   52                                                       
CONECT   18   20   53                                                       
CONECT   19    1    2   13                                                  
CONECT   20   15   17   18                                                  
CONECT   21    3    4   52                                                  
CONECT   22   15   16   53                                                  
CONECT   23    5   24   31                                                  
CONECT   24    6   23   32                                                  
CONECT   25    7   33   38                                                  
CONECT   26    8   34   37                                                  
CONECT   27   10   36   39                                                  
CONECT   28    9   37   40                                                  
CONECT   29   11   38   41                                                  
CONECT   30   12   42   43                                                  
CONECT   31   23   44   45                                                  
CONECT   32   24   46   47                                                  
CONECT   33   25   48   49                                                  
CONECT   34   26   50   51                                                  
CONECT   35   16                                                            
CONECT   36   14   27                                                       
CONECT   37   26   28                                                       
CONECT   38   25   29                                                       
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   34                                                            
CONECT   52   17   21                                                       
CONECT   53   18   22                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

Synonyms

Value	Source
CDR Factor	MeSH
Carbon dioxide reduction factor	MeSH

Molecular Formula

C₃₄H₄₄N₄O₁₅

Average Mass

748.739

Monoisotopic Mass

748.280316733

IUPAC Name

1-[2-({3-[(3-{[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl)-C-hydroxycarbonimidoyl]-1-carboxypropyl}-C-hydroxycarbonimidoyl)ethyl]butane-1,2,4-tricarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C=C2)=CO1

InChI Identifier

InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)

InChI Key

CKRUWFDORAQSRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Pentacarboxylic acid or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Furan
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Ether
Primary amine
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	1.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	332.66 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	180.19 m³·mol⁻¹	ChemAxon
Polarizability	77.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	625.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	563.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	330.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	399.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	352.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	207.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	646.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1130.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	324.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	175.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	461.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	190.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	129.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	534.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	474.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	95.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	316.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	974.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	752.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Methanofuran_TMS_1	C[Si](C)(C)OC(CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard non polar	2025-10-23	2523.37
Gas Chromatography	Methanofuran_TMS_2	C[Si](C)(C)OC(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O	standard non polar	2025-10-23	2614.05
Gas Chromatography	Methanofuran_TMS_3	C[Si](C)(C)OC(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O	standard non polar	2025-10-23	-175.695
Gas Chromatography	Methanofuran_TMS_4	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1659.23
Gas Chromatography	Methanofuran_TMS_5	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	2097.06
Gas Chromatography	Methanofuran_TMS_6	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1824.1
Gas Chromatography	Methanofuran_TMS_7	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1202.15
Gas Chromatography	Methanofuran_TMS_8	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	2818.47
Gas Chromatography	Methanofuran_TMS_9	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	2562.93
Gas Chromatography	Methanofuran_TMS_10	C[Si](C)(C)OC(CCC(N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard non polar	2025-10-23	1166.95
Gas Chromatography	Methanofuran_TMS_11	C[Si](C)(C)OC(CCC(N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard non polar	2025-10-23	2406.63
Gas Chromatography	Methanofuran_TMS_12	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1893.14
Gas Chromatography	Methanofuran_TMS_13	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1979.7
Gas Chromatography	Methanofuran_TMS_14	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1379.06
Gas Chromatography	Methanofuran_TMS_15	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1571.49
Gas Chromatography	Methanofuran_TMS_16	C[Si](C)(C)OC(=O)C(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1028.91
Gas Chromatography	Methanofuran_TMS_17	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C=C2)=CO1	standard non polar	2025-10-23	1438.46
Gas Chromatography	Methanofuran_TMS_18	C[Si](C)(C)OC(CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O	standard non polar	2025-10-23	661.394
Gas Chromatography	Methanofuran_TMS_19	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1293.26
Gas Chromatography	Methanofuran_TMS_20	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	2056.42
Gas Chromatography	Methanofuran_TMS_21	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	2225.52
Gas Chromatography	Methanofuran_TMS_22	C[Si](C)(C)OC(=O)C(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	2662.17
Gas Chromatography	Methanofuran_TMS_23	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	1346.97
Gas Chromatography	Methanofuran_TMS_24	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	1760.8
Gas Chromatography	Methanofuran_TMS_25	C[Si](C)(C)OC(=O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	2017.15
Gas Chromatography	Methanofuran_TMS_26	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1950.41
Gas Chromatography	Methanofuran_TMS_27	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1013.53
Gas Chromatography	Methanofuran_TMS_28	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1792.81
Gas Chromatography	Methanofuran_TMS_29	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C	standard non polar	2025-10-23	974.01
Gas Chromatography	Methanofuran_TMS_30	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	3131.16
Gas Chromatography	Methanofuran_TMS_31	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1898.95
Gas Chromatography	Methanofuran_TMS_32	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard non polar	2025-10-23	3416.85
Gas Chromatography	Methanofuran_TMS_33	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2864.87
Gas Chromatography	Methanofuran_TMS_34	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1780.74
Gas Chromatography	Methanofuran_TMS_35	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	2189.35
Gas Chromatography	Methanofuran_TMS_36	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1593.38
Gas Chromatography	Methanofuran_TMS_37	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1854.58
Gas Chromatography	Methanofuran_TMS_38	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3842.33
Gas Chromatography	Methanofuran_TMS_39	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	1864.05
Gas Chromatography	Methanofuran_TMS_40	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O)C(=O)O	standard non polar	2025-10-23	1672.03
Gas Chromatography	Methanofuran_TMS_41	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O	standard non polar	2025-10-23	1839.25
Gas Chromatography	Methanofuran_TMS_42	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	1054.63
Gas Chromatography	Methanofuran_TMS_43	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2243.36
Gas Chromatography	Methanofuran_TMS_44	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C2)=CO1	standard non polar	2025-10-23	1626.41
Gas Chromatography	Methanofuran_TMS_45	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C2)=CO1	standard non polar	2025-10-23	1806.48
Gas Chromatography	Methanofuran_TMS_46	C[Si](C)(C)N(CC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1)[Si](C)(C)C	standard non polar	2025-10-23	3186.19
Gas Chromatography	Methanofuran_TMS_1	C[Si](C)(C)OC(CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard polar	2025-10-23	1657.8
Gas Chromatography	Methanofuran_TMS_2	C[Si](C)(C)OC(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O	standard polar	2025-10-23	1789.86
Gas Chromatography	Methanofuran_TMS_3	C[Si](C)(C)OC(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O	standard polar	2025-10-23	1834.23
Gas Chromatography	Methanofuran_TMS_4	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	3522.37
Gas Chromatography	Methanofuran_TMS_5	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	851.307
Gas Chromatography	Methanofuran_TMS_6	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	1457.36
Gas Chromatography	Methanofuran_TMS_7	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	1140.43
Gas Chromatography	Methanofuran_TMS_8	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	1769.03
Gas Chromatography	Methanofuran_TMS_9	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	1426.25
Gas Chromatography	Methanofuran_TMS_10	C[Si](C)(C)OC(CCC(N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard polar	2025-10-23	1500.78
Gas Chromatography	Methanofuran_TMS_11	C[Si](C)(C)OC(CCC(N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1	standard polar	2025-10-23	2369.12
Gas Chromatography	Methanofuran_TMS_12	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	2174.32
Gas Chromatography	Methanofuran_TMS_13	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	3278.89
Gas Chromatography	Methanofuran_TMS_14	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	3286.53
Gas Chromatography	Methanofuran_TMS_15	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	2297.29
Gas Chromatography	Methanofuran_TMS_16	C[Si](C)(C)OC(=O)C(CCC(=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)O[Si](C)(C)C)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	2695.51
Gas Chromatography	Methanofuran_TMS_17	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C=C2)=CO1	standard polar	2025-10-23	1897.06
Gas Chromatography	Methanofuran_TMS_18	C[Si](C)(C)OC(CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O	standard polar	2025-10-23	2475.27
Gas Chromatography	Methanofuran_TMS_19	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	2963.09
Gas Chromatography	Methanofuran_TMS_20	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1318.59
Gas Chromatography	Methanofuran_TMS_21	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1897.21
Gas Chromatography	Methanofuran_TMS_22	C[Si](C)(C)OC(=O)C(CCC(=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)O[Si](C)(C)C)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	1681.43
Gas Chromatography	Methanofuran_TMS_23	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	860.293
Gas Chromatography	Methanofuran_TMS_24	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	348.988
Gas Chromatography	Methanofuran_TMS_25	C[Si](C)(C)OC(=O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	2018.6
Gas Chromatography	Methanofuran_TMS_26	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2835.84
Gas Chromatography	Methanofuran_TMS_27	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2240.58
Gas Chromatography	Methanofuran_TMS_28	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	3105.16
Gas Chromatography	Methanofuran_TMS_29	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C	standard polar	2025-10-23	2943.45
Gas Chromatography	Methanofuran_TMS_30	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(CCC(C(=O)O)C(CCC(=O)O)C(=O)O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	2649.77
Gas Chromatography	Methanofuran_TMS_31	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	3408.07
Gas Chromatography	Methanofuran_TMS_32	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	standard polar	2025-10-23	1920.96
Gas Chromatography	Methanofuran_TMS_33	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	1080.03
Gas Chromatography	Methanofuran_TMS_34	C[Si](C)(C)OC(=O)CCC(C(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	604.017
Gas Chromatography	Methanofuran_TMS_35	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	1756.69
Gas Chromatography	Methanofuran_TMS_36	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2542.57
Gas Chromatography	Methanofuran_TMS_37	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1593.41
Gas Chromatography	Methanofuran_TMS_38	C[Si](C)(C)OC(=O)C(CCC(=O)O)C(CCC(O)=NC(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1414.06
Gas Chromatography	Methanofuran_TMS_39	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	1264.97
Gas Chromatography	Methanofuran_TMS_40	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O)C(=O)O	standard polar	2025-10-23	1711.35
Gas Chromatography	Methanofuran_TMS_41	C[Si](C)(C)OC(=O)C(CCC(O)=NC(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)C(=O)O)N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O	standard polar	2025-10-23	1546.79
Gas Chromatography	Methanofuran_TMS_42	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O[Si](C)(C)C)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	1301.12
Gas Chromatography	Methanofuran_TMS_43	C[Si](C)(C)OC(=O)C(CCC(O)=NCCC1=CC=C(OCC2=COC(CN)=C2)C=C1)N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3518.7
Gas Chromatography	Methanofuran_TMS_44	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C2)=CO1	standard polar	2025-10-23	903.746
Gas Chromatography	Methanofuran_TMS_45	C[Si](C)(C)NCC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C=C2)=CO1	standard polar	2025-10-23	657.956
Gas Chromatography	Methanofuran_TMS_46	C[Si](C)(C)N(CC1=CC(COC2=CC=C(CCN=C(O)CCC(N=C(O)CCC(N=C(O)CCC(C(=O)O)C(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C2)=CO1)[Si](C)(C)C	standard polar	2025-10-23	3087.43

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0024639	di-mu-Sulfido-diiron(2+)	di-mu-Sulfido-diiron(1+)	Molybdenum-containing formylmethanofuran dehydrogenase 1 subunit C	Dehydrogenation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Microbial Links
Bacteria/Eubacteria	Proteobacteria	3
Archaea/Archaea	Euryarchaeota	9	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1
Archaea	Euryarchaeota	1	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methanofuran

METLIN ID

Not Available

PubChem Compound

879

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Methanofuran (MMDBc0010138)

MOL for #<Metabolite:0x00007f9ad911bc98>

3D MOL for #<Metabolite:0x00007f9ad911bc98>

3D SDF for #<Metabolite:0x00007f9ad911bc98>

3D-SDF for #<Metabolite:0x00007f9ad911bc98>

PDB for #<Metabolite:0x00007f9ad911bc98>

3D PDB for #<Metabolite:0x00007f9ad911bc98>

SMILES for #<Metabolite:0x00007f9ad911bc98>

INCHI for #<Metabolite:0x00007f9ad911bc98>

Structure for #<Metabolite:0x00007f9ad911bc98>

3D Structure for #<Metabolite:0x00007f9ad911bc98>