Showing Compound Riboflavine 2',3',4',5'-tetrabutanoate (FDB012834)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:23 UTC

Update date

2018-05-28 23:39:33 UTC

Primary ID

FDB012834

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Riboflavine 2',3',4',5'-tetrabutanoate

Description

Riboflavine 2',3',4',5'-tetrabutanoate belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring. Based on a literature review very few articles have been published on Riboflavine 2',3',4',5'-tetrabutanoate.

CAS Number

752-56-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,4-Tris(butanoyloxy)-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoic acid	Generator
Bituvitan	HMDB
Eyekas	HMDB
Hibon	HMDB
Hibon (TN)	biospider
Lacflavin	HMDB
Riboflavin 2',3',4',5'-tetrabutyrate	HMDB
Riboflavin 2,3,4,5-tetrabutyrate	HMDB
Riboflavin butyrate	HMDB
Riboflavin butyrate (JP15)	HMDB

Showing 1 to 10 of 29 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	3.72	ALOGPS
logP	5.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	179.33 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	169.79 m³·mol⁻¹	ChemAxon
Polarizability	69.64 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

Chemical Formula

C33H44N4O10

IUPAC name

1,2,4-tris(butanoyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate

InChI Identifier

InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)

InChI Key

MJNIWUJSIGSWKK-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC

Average Molecular Weight

656.7233

Monoisotopic Molecular Weight

656.305743648

Classification

Description

Belongs to the class of organic compounds known as flavins. Flavins are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Alloxazines and isoalloxazines

Direct Parent

Flavins

Alternative Parents

Substituents

Flavin
Tetracarboxylic acid or derivatives
Diazanaphthalene
Quinoxaline
Fatty acid ester
Pyrimidone
Pyrazine
Pyrimidine
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 60.35%; H 6.75%; N 8.53%; O 24.36%	DFC
Melting Point	Mp 149° (142-146°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Riboflavine 2',3',4',5'-tetrabutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-2021191000-1ce7cef062053fcefebd	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bi-2010595000-18751ea3f4d55b99592e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aos-4090681000-510c9762bef044412f53	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xv-7490781000-4ce1dbee0f9cfb6740a8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-9010446000-c01865b597772674f642	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-546f4cab4a599c470d20	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9010000000-516cdd8631459bb0f912	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0000890000-c5ebdbcc2cb4b5c26f5d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gca-1000890000-06ba4fa7960db8059a25	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9010141000-ff6e960dd5f8ed828ce6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a5j-1001988000-4459d4d7d7778b81046b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000200000-2b49f3ee234068daa3d6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nb-8030900000-19c32132aaa894604121	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4889

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5065

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34433

CRC / DFC (Dictionary of Food Compounds) ID

HDV43-H:HMH38-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Riboflavine 2',3',4',5'-tetrabutanoate (FDB012834)

Structure for FDB012834 (Riboflavine 2',3',4',5'-tetrabutanoate)