| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:02:05 UTC |
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| Update Date | 2016-11-09 01:15:58 UTC |
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| Accession Number | CHEM019336 |
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| Identification |
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| Common Name | Riboflavin tetrabutyrate |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Hibon | Kegg | | Riboflavin tetrabutyric acid | Generator | | Riboflavin tetrabutyrate, riboflavin-2-14C-labeled | MeSH | | Vitamin b2 tetrabutyrate | MeSH | | Riboflavin tetrabutyrate | KEGG | | [(2R,3S,4S)-2,3,4-Tri(butanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] butanoic acid | Generator | | (2R,3S,4S)-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 |
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| Chemical Formula | C33H44N4O10 |
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| Average Molecular Mass | 656.733 g/mol |
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| Monoisotopic Mass | 656.306 g/mol |
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| CAS Registry Number | 752-56-7 |
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| IUPAC Name | (2R,3S,4S)-1,2,4-tris(butanoyloxy)-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate |
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| Traditional Name | hibon |
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| SMILES | [H][C@](COC(=O)CCC)(OC(=O)CCC)[C@@]([H])(OC(=O)CCC)[C@]([H])(CN1C2=C(C=C(C)C(C)=C2)N=C2C(O)=NC(=O)N=C12)OC(=O)CCC |
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| 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)/t23-,24+,30-/m0/s1 |
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| InChI Key | MJNIWUJSIGSWKK-BBANNHEPSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pteridines and derivatives |
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| Sub Class | Alloxazines and isoalloxazines |
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| Direct Parent | Flavins |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06dr-3010595000-bdca98ce9955771772f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aor-4090682000-cd258f7883dbb8ea52f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0603-7490671000-62344af5bd4957759b71 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dl-9000324000-bb06588c77c381570abe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-9120110000-200d48eddfae5e4cc122 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-9120010000-dc7432af907387281116 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 92140 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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