ContaminantDB: RIBOFLAVIN 5'-PHOSPHATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:11 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007407

Identification

Common Name

RIBOFLAVIN 5'-PHOSPHATE

Class

Small Molecule

Description

A coenzyme for a number of oxidative enzymes including NADH DEHYDROGENASE. It is the principal form in which RIBOFLAVIN is found in cells and tissues.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Riboflavin 5'-(dihydrogen phosphate)	ChEBI
Riboflavin 5'-monophosphate	ChEBI
Riboflavin 5'-phosphate	ChEBI
Riboflavin monophosphate	ChEBI
Riboflavin-5-phosphate	ChEBI
Riboflavine dihydrogen phosphate	ChEBI
Riboflavin 5'-(dihydrogen phosphoric acid)	Generator
Riboflavin 5'-monophosphoric acid	Generator
Riboflavin 5'-phosphoric acid	Generator
Riboflavin monophosphoric acid	Generator
Riboflavin-5-phosphoric acid	Generator
Riboflavine dihydrogen phosphoric acid	Generator
Flanin	HMDB
Flavine mononucleotide	HMDB
Flavol	HMDB
FMN	HMDB
Riboflavin	HMDB
Riboflavin mononucleotide	HMDB
Riboflavin phosphate	HMDB
Riboflavin-5'-phosphate na	HMDB
Riboflavine 5'-monophosphate	HMDB
Riboflavine 5'-phosphate	HMDB
Riboflavine monophosphate	HMDB
Riboflavine phosphate	HMDB
Riboflavine-5'-phosphate	HMDB
Vitamin b2 phosphate	HMDB
5'-monoPhosphate, riboflavin	HMDB
5'-Phosphate, riboflavin	HMDB
Flavin mononucleotide sodium salt	HMDB
Mononucleotide, riboflavin	HMDB
Flavin mononucleotide monosodium salt	HMDB
Flavin mononucleotide monosodium salt, dihydrate	HMDB
Phosphate, sodium riboflavin	HMDB
Riboflavin 5' phosphate	HMDB
Riboflavin phosphate, sodium	HMDB
Mononucleotide, flavin	HMDB
Riboflavin 5' monophosphate	HMDB
Flavin mononucleotide disodium salt	HMDB
Sodium riboflavin phosphate	HMDB

Chemical Formula

C₁₇H₂₁N₄O₉P

Average Molecular Mass

456.344 g/mol

Monoisotopic Mass

456.105 g/mol

CAS Registry Number

146-17-8

IUPAC Name

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

Traditional Name

riboflavin 5'-phosphate

SMILES

CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

InChI Identifier

InChI=1S/C17H21N4O9P/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/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

InChI Key

FVTCRASFADXXNN-SCRDCRAPSA-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
Isoalloxazine
Diazanaphthalene
Pteridine
Quinoxaline
Monoalkyl phosphate
Pyrimidone
Pyrazine
Organic phosphoric acid derivative
Phosphoric acid ester
Benzenoid
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Lactam
Azacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin mononucleotide (CHEBI:17621 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.14 m³·mol⁻¹	ChemAxon
Polarizability	42.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-007d-6931400000-cad44822b1dfefb25732	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0592-6901126000-2ec87848003ebe8e438d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0002-9000200000-bc07cc2b3950f70a9db3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0002-9000200000-bc07cc2b3950f70a9db3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-0a4i-0000900000-6e5ca4123f461d0e208d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-0a4i-0000900000-f1a0fdd1328522519b91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 24V, positive	splash10-0a4r-2028900000-899e2dcd3bfb217b5766	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 32V, positive	splash10-052f-7289200000-ebb8d8c94ce8d3a5fb86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 41V, positive	splash10-0006-9782000000-786258c7a5f6feda99e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, positive	splash10-00dj-4910000000-e978502607653ec51659	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 66V, positive	splash10-006t-3900000000-cd1a65145bae541f2919	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 78V, positive	splash10-0002-3900000000-9be5fed1e1eb535085f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 91V, positive	splash10-0fr2-4900000000-d58071130f19cd6bc833	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 107V, positive	splash10-0ktb-7900000000-c3b2300acb88daf0d14f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 124V, positive	splash10-052b-9700000000-e2c1ef96f28d92a23db4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 149V, positive	splash10-0kbb-9300000000-91cbf6b5c1f4e37d016a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-000i-0000900000-b60cf8984dd78397651e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-00kf-0096000000-9690dc0d4d8c890d6900	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-0fka-0960000000-6d860483a67d4bd784ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-0002-0019000000-60cf80bbeab6e68f82d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 31V, positive	splash10-004i-0009000000-eea6861c71c50e5ce846	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0134900000-c3ae39f771e510a09ae6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2391100000-1b8212d4ae35c1e1f1f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1090000000-8948e075f379e327a852	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03kc-9251600000-e0759dcc125b6178b7f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9120000000-656647e95148b2404066	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4778caa348b1cda5e72c	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum