MiMeDB: Showing metabocard for FMNH (MMDBc0029570)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:41 UTC

Update Date

2022-08-31 13:44:14 UTC

Metabolite ID

MMDBc0029570

Metabolite Identification

Common Name

FMNH

Description

FMNH is a member of the chemical class known as Flavins. These are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, whose structure is characterized by an isoalloaxzine tricyclic ring. During their use in different catalytic cycles, the reversible interconversion of oxidized (FMN), semiquinone (FMNH

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241206102D          

 31 33  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  2  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

Structure #1
  Mrv0541 02241206102D          

 31 33  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  2  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029570

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)

> <INCHI_KEY>
YTNIXZGTHTVJBW-UHFFFAOYSA-N

> <FORMULA>
C17H23N4O9P

> <MOLECULAR_WEIGHT>
458.3597

> <EXACT_MASS>
458.120264866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22583571103375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.1133401606666669

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513314545488119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4963343833426865

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5198094626006987

> <JCHEM_POLAR_SURFACE_AREA>
200.91999999999996

> <JCHEM_REFRACTIVITY>
118.50809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{7,8-dimethyl-2,4-dioxo-1H,3H,5H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -8.002   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.771   0.976   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.231   3.644   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0       4.001   2.310   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   21                                                       
CONECT    6   12   30                                                       
CONECT    7    1    3    8                                                  
CONECT    8    2    4    7                                                  
CONECT    9    3   10   18                                                  
CONECT   10    4    9   21                                                  
CONECT   11    5   14   22                                                  
CONECT   12    6   14   23                                                  
CONECT   13   15   16   18                                                  
CONECT   14   11   12   24                                                  
CONECT   15   13   19   21                                                  
CONECT   16   13   20   25                                                  
CONECT   17   19   20   26                                                  
CONECT   18    9   13                                                       
CONECT   19   15   17                                                       
CONECT   20   16   17                                                       
CONECT   21    5   10   15                                                  
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   31                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30    6   31                                                       
CONECT   31   27   28   29   30                                             
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Synonyms

Value	Source
FMNH2	Kegg

Molecular Formula

C₁₇H₂₃N₄O₉P

Average Mass

458.3597

Monoisotopic Mass

458.120264866

IUPAC Name

[(5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxy]phosphonic acid

Traditional Name

(5-{7,8-dimethyl-2,4-dioxo-1H,3H,5H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1

InChI Identifier

InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)

InChI Key

YTNIXZGTHTVJBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
Flavin
Alkyldiarylamine
Monosaccharide phosphate
Pentose monosaccharide
Pteridine
Pyrimidone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Benzenoid
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Lactam
Urea
Secondary amine
Organoheterocyclic compound
Polyol
Azacycle
Organic nitrogen compound
Organonitrogen compound
Amine
Alcohol
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	200.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.51 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0134900000-c067efd0cfc36a1e948b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2391000000-d074adaacd074db90166	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1290000000-c7e71e5446c90cf0229b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06fr-9686800000-5cbc632057bde5fb7731	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9130000000-c711ab545300e0d990b8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b1fb1fadd3de6e9ce4bb	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

Not Available

KEGG Compound ID

C01847

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Field Museum of Natural History

METLIN ID

Not Available

PubChem Compound

711

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]
Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for FMNH (MMDBc0029570)

MOL for #<Metabolite:0x00007f3e1cd9e188>

3D MOL for #<Metabolite:0x00007f3e1cd9e188>

3D SDF for #<Metabolite:0x00007f3e1cd9e188>

3D-SDF for #<Metabolite:0x00007f3e1cd9e188>

PDB for #<Metabolite:0x00007f3e1cd9e188>

3D PDB for #<Metabolite:0x00007f3e1cd9e188>

SMILES for #<Metabolite:0x00007f3e1cd9e188>

INCHI for #<Metabolite:0x00007f3e1cd9e188>

Structure for #<Metabolite:0x00007f3e1cd9e188>

3D Structure for #<Metabolite:0x00007f3e1cd9e188>