MiMeDB: Showing metabocard for FMNH(2) (MMDBc0031153)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:37:29 UTC

Update Date

2022-08-31 17:58:56 UTC

Metabolite ID

MMDBc0031153

Metabolite Identification

Common Name

FMNH(2)

Description

FMNH2 is the reduced form of flavin mononucleotide. It is a substrate of the enzyme FMN reductase (EC 1.5.1.29), an enzyme that catalyzes the chemical reaction FMNH2 + NAD(P)+ <=> FMN + NAD(P)H + H+. Flavin mononucleotide (FMN), or riboflavin-5‚Ä≤-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase. During a catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH‚Ä¢) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101211212D          

 34 36  0  0  0  0            999 V2000
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  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
   -2.1434   -2.0625    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   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  1  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 30  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 11 32  1  6  0  0  0
 12 33  1  6  0  0  0
 14 34  1  1  0  0  0
M  CHG  2  25  -1  26  -1
M  END


  Mrv0541 10101211212D          

 34 36  0  0  0  0            999 V2000
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  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
   -2.1434   -2.0625    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   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  1  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 30  6  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
 11 32  1  6  0  0  0
 12 33  1  6  0  0  0
 14 34  1  1  0  0  0
M  CHG  2  25  -1  26  -1
M  END
> <DATABASE_ID>
MMDBc0031153

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C([O-])N=C3[O-])C=C(C)C(C)=C2

> <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)/p-2/t11-,12+,14-/m0/s1

> <INCHI_KEY>
YTNIXZGTHTVJBW-SCRDCRAPSA-L

> <FORMULA>
C17H21N4O9P

> <MOLECULAR_WEIGHT>
456.3438

> <EXACT_MASS>
456.104614802

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.141792759072956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-5H,10H-benzo[g]pteridine-2,4-bis(olate)

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.7627576043333326

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517892595852782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4932713221822382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0710569070801848

> <JCHEM_POLAR_SURFACE_AREA>
214.61999999999998

> <JCHEM_REFRACTIVITY>
129.3039

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-5H-benzo[g]pteridine-2,4-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+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   32                                             
CONECT   12    6   14   23   33                                             
CONECT   13   15   16   18                                                  
CONECT   14   11   12   24   34                                             
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                                             
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

Synonyms

Value	Source
1,5-Dihydroriboflavin 5'-phosphate	ChEBI
FMNH2	ChEBI
FMNH2 Dianion	ChEBI
Reduced flavin mononucleotide dianion	ChEBI
Reduced FMN dianion	ChEBI
Reduced FMN(2-)	ChEBI
1,5-Dihydroriboflavin 5'-phosphoric acid	Generator
Flavin mononucleotide hydroquinone	MeSH

Molecular Formula

C₁₇H₂₁N₄O₉P

Average Mass

456.3438

Monoisotopic Mass

456.104614802

IUPAC Name

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-5H,10H-benzo[g]pteridine-2,4-bis(olate)

Traditional Name

7,8-dimethyl-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-5H-benzo[g]pteridine-2,4-bis(olate)

CAS Registry Number

5666-16-0

SMILES

[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C([O-])N=C3[O-])C=C(C)C(C)=C2

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)/p-2/t11-,12+,14-/m0/s1

InChI Key

YTNIXZGTHTVJBW-SCRDCRAPSA-L

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:57618 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.51 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.3 m³·mol⁻¹	ChemAxon
Polarizability	42.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-e455e3948eae153eec05	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-4501900000-27f922a0e5002ebf5ed9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6w-9581100000-a918c84784030cbb62da	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4200900000-ee59b527071c2c3ae265	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9100000000-53f2bfcd8bdcb9a5cfb0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-6cc277e65a4b3ea534bc	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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	401.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	275.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	223.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	351.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	326.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	179.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	705.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	329.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	283.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	142.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	195.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	157.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	67.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	234.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	370.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	56.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	223.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	648.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	639.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	FMNH(2)_TMS_1	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2077.68
Gas Chromatography	FMNH(2)_TMS_2	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1088.16
Gas Chromatography	FMNH(2)_TMS_3	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1734.53
Gas Chromatography	FMNH(2)_TMS_4	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	626.063
Gas Chromatography	FMNH(2)_TMS_5	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	standard non polar	2025-10-24	2634.37
Gas Chromatography	FMNH(2)_TMS_6	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2130.06
Gas Chromatography	FMNH(2)_TMS_7	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2388.48
Gas Chromatography	FMNH(2)_TMS_8	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1762.08
Gas Chromatography	FMNH(2)_TMS_9	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1347.85
Gas Chromatography	FMNH(2)_TMS_10	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1602.43
Gas Chromatography	FMNH(2)_TMS_11	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2923.75
Gas Chromatography	FMNH(2)_TMS_12	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	standard non polar	2025-10-24	2564.36
Gas Chromatography	FMNH(2)_TMS_13	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1108.07
Gas Chromatography	FMNH(2)_TMS_14	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	standard non polar	2025-10-24	1946.56
Gas Chromatography	FMNH(2)_TMS_15	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2915.14
Gas Chromatography	FMNH(2)_TMS_16	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2447.41
Gas Chromatography	FMNH(2)_TMS_17	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2391.72
Gas Chromatography	FMNH(2)_TMS_18	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1609.55
Gas Chromatography	FMNH(2)_TMS_19	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1757.5
Gas Chromatography	FMNH(2)_TMS_20	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1425.98
Gas Chromatography	FMNH(2)_TMS_21	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2761.63
Gas Chromatography	FMNH(2)_TMS_22	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1493.45
Gas Chromatography	FMNH(2)_TMS_23	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2960.55
Gas Chromatography	FMNH(2)_TMS_24	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2056.16
Gas Chromatography	FMNH(2)_TMS_25	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	standard non polar	2025-10-24	1982.23
Gas Chromatography	FMNH(2)_TMS_26	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2281.72
Gas Chromatography	FMNH(2)_TMS_27	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	3070.64
Gas Chromatography	FMNH(2)_TMS_28	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2583.37
Gas Chromatography	FMNH(2)_TMS_29	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2410.21
Gas Chromatography	FMNH(2)_TMS_30	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2073.19
Gas Chromatography	FMNH(2)_TMS_31	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2801.24
Gas Chromatography	FMNH(2)_TMS_32	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1896.04
Gas Chromatography	FMNH(2)_TMS_33	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1882.25
Gas Chromatography	FMNH(2)_TMS_34	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1369.79
Gas Chromatography	FMNH(2)_TMS_35	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1440.43
Gas Chromatography	FMNH(2)_TMS_36	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2726.67
Gas Chromatography	FMNH(2)_TMS_37	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1837.4
Gas Chromatography	FMNH(2)_TMS_38	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	2066.48
Gas Chromatography	FMNH(2)_TMS_39	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2597.56
Gas Chromatography	FMNH(2)_TMS_40	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1801.99
Gas Chromatography	FMNH(2)_TMS_41	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1720.87
Gas Chromatography	FMNH(2)_TMS_42	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard non polar	2025-10-24	1198.05
Gas Chromatography	FMNH(2)_TMS_43	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1755.17
Gas Chromatography	FMNH(2)_TMS_44	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2356.34
Gas Chromatography	FMNH(2)_TMS_45	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1085.95
Gas Chromatography	FMNH(2)_TMS_46	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1562.18
Gas Chromatography	FMNH(2)_TMS_47	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1065.78
Gas Chromatography	FMNH(2)_TMS_1	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2195.06
Gas Chromatography	FMNH(2)_TMS_2	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2510.76
Gas Chromatography	FMNH(2)_TMS_3	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2123.77
Gas Chromatography	FMNH(2)_TMS_4	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2384.01
Gas Chromatography	FMNH(2)_TMS_5	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	standard polar	2025-10-24	2053.64
Gas Chromatography	FMNH(2)_TMS_6	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2955.97
Gas Chromatography	FMNH(2)_TMS_7	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1908.36
Gas Chromatography	FMNH(2)_TMS_8	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2697.72
Gas Chromatography	FMNH(2)_TMS_9	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	1384.26
Gas Chromatography	FMNH(2)_TMS_10	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2027.61
Gas Chromatography	FMNH(2)_TMS_11	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1666.62
Gas Chromatography	FMNH(2)_TMS_12	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	standard polar	2025-10-24	741.688
Gas Chromatography	FMNH(2)_TMS_13	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1842.55
Gas Chromatography	FMNH(2)_TMS_14	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	standard polar	2025-10-24	2760.13
Gas Chromatography	FMNH(2)_TMS_15	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2111.24
Gas Chromatography	FMNH(2)_TMS_16	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1295.47
Gas Chromatography	FMNH(2)_TMS_17	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1161.66
Gas Chromatography	FMNH(2)_TMS_18	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	702.592
Gas Chromatography	FMNH(2)_TMS_19	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	2370.29
Gas Chromatography	FMNH(2)_TMS_20	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1885.97
Gas Chromatography	FMNH(2)_TMS_21	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	2260.59
Gas Chromatography	FMNH(2)_TMS_22	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	3474.08
Gas Chromatography	FMNH(2)_TMS_23	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1509.77
Gas Chromatography	FMNH(2)_TMS_24	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2007.39
Gas Chromatography	FMNH(2)_TMS_25	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	standard polar	2025-10-24	793.951
Gas Chromatography	FMNH(2)_TMS_26	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2804.16
Gas Chromatography	FMNH(2)_TMS_27	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1741.88
Gas Chromatography	FMNH(2)_TMS_28	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1221.25
Gas Chromatography	FMNH(2)_TMS_29	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2451.77
Gas Chromatography	FMNH(2)_TMS_30	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2181.3
Gas Chromatography	FMNH(2)_TMS_31	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	3148.56
Gas Chromatography	FMNH(2)_TMS_32	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	909.112
Gas Chromatography	FMNH(2)_TMS_33	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1470.62
Gas Chromatography	FMNH(2)_TMS_34	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1516.25
Gas Chromatography	FMNH(2)_TMS_35	CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1049.01
Gas Chromatography	FMNH(2)_TMS_36	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1660.25
Gas Chromatography	FMNH(2)_TMS_37	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1341.25
Gas Chromatography	FMNH(2)_TMS_38	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	1769.35
Gas Chromatography	FMNH(2)_TMS_39	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1330.95
Gas Chromatography	FMNH(2)_TMS_40	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2169.06
Gas Chromatography	FMNH(2)_TMS_41	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1289.52
Gas Chromatography	FMNH(2)_TMS_42	CC1=CC2=C(C=C1C)N(C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C1=NC([O-])=NC([O-])=C1N2	standard polar	2025-10-24	2386.96
Gas Chromatography	FMNH(2)_TMS_43	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1636.11
Gas Chromatography	FMNH(2)_TMS_44	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1317.16
Gas Chromatography	FMNH(2)_TMS_45	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1715.2
Gas Chromatography	FMNH(2)_TMS_46	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1538.9
Gas Chromatography	FMNH(2)_TMS_47	CC1=CC2=C(C=C1C)N([Si](C)(C)C)C1=C([O-])N=C([O-])N=C1N2C[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1405.58

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

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

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	Unknown

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

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44229161

PDB ID

Not Available

ChEBI ID

57618

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for FMNH(2) (MMDBc0031153)

MOL for #<Metabolite:0x00007f9abaf921b0>

3D MOL for #<Metabolite:0x00007f9abaf921b0>

3D SDF for #<Metabolite:0x00007f9abaf921b0>

3D-SDF for #<Metabolite:0x00007f9abaf921b0>

PDB for #<Metabolite:0x00007f9abaf921b0>

3D PDB for #<Metabolite:0x00007f9abaf921b0>

SMILES for #<Metabolite:0x00007f9abaf921b0>

INCHI for #<Metabolite:0x00007f9abaf921b0>

Structure for #<Metabolite:0x00007f9abaf921b0>

3D Structure for #<Metabolite:0x00007f9abaf921b0>