P. aeruginosa Metabolome Database: FMNH (PAMDB000273)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB000273

Identification

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 View Structure

Synonyms:

FMNH2
Reduced flavin mononucleotide
Reduced FMN

Chemical Formula:

C₁₇H₂₃N₄O₉P

Average Molecular Weight:

458.3597

Monoisotopic Molecular Weight:

458.120264866

InChI Key:

YTNIXZGTHTVJBW-UHFFFAOYSA-N

InChI:

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)

CAS number:

Not Available

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 IUPAC Name:

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

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

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organonitrogen compounds

Class

Amines

Sub Class

Tertiary amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Pteridine
Hydroxypyrimidine
Monoalkyl phosphate
Imidolactam
Benzenoid
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Organic phosphate
Saccharide
Heteroaromatic compound
Secondary alcohol
Polyol
1,2-diol
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

-2

Melting point:

Not Available

Experimental Properties:

Property	Value	Source
LogP:	-0.406	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.642 mg/mL	ALOGPS
logP	-0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	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	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Pathways:

Butirosin and neomycin biosynthesis pae00524
Metabolic pathways pae01100
Porphyrin and chlorophyll metabolism pae00860
Pyrimidine metabolism pae00240
Riboflavin metabolism pae00740
Sulfur metabolism pae00920

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0134900000-c067efd0cfc36a1e948b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2391000000-d074adaacd074db90166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1290000000-c7e71e5446c90cf0229b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06fr-9686800000-5cbc632057bde5fb7731	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9130000000-c711ab545300e0d990b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b1fb1fadd3de6e9ce4bb	View in MoNA

References

References:

Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Keseler, I. M., 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, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	HMDB01142
Pubchem Compound ID	711
Kegg ID	C01847
ChemSpider ID	691
Wikipedia	FMNH
BioCyc ID	FMNH2
EcoCyc ID	FMNH2

FMNH (PAMDB000273)

Structure for FMNH (PAMDB000273)