Record Information |
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Version | 1.0 |
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Created at | 2020-04-17 19:08:37 UTC |
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Updated at | 2020-11-18 16:39:20 UTC |
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CannabisDB ID | CDB005093 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | FADH |
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Description | FADH, also known as 1,5-dihydro-fad or FADH2, 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. FADH is a strong basic compound (based on its pKa). FADH exists in all living species, ranging from bacteria to humans. In humans, FADH is involved in lps and citrate signaling and inflammation. Outside of the human body, FADH has been detected, but not quantified in, several different foods, such as thistles, white lupines, grass pea, deerberries, and passion fruits. This could make FADH a potential biomarker for the consumption of these foods. FADH is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | |
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Synonyms | Value | Source |
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1,5-Dihydro-fad | ChEBI | DIHYDROFLAVINE-adenine dinucleotide | ChEBI | Flavin adenine dinucleotide (reduced) | ChEBI | 1,5-Dihydro-p-5-ester with adenosine | HMDB | 1,5-Dihydro-riboflavin 5'-(trihydrogen diphosphate) p'->5'-ester with adenosine | HMDB | Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine | HMDB | Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine | HMDB | Adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate} | HMDB | Adenosine 5-(trihydrogen pyrophosphate) | HMDB | Adenosine pyrophosphate 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine | HMDB | Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine | HMDB | Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine | HMDB | Benzo[GR]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv | HMDB | Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv | HMDB | Dihydro-fad | HMDB | FADH2 | HMDB | FDA | HMDB | Flavin adenine dinucleotide reduced | HMDB | Reduced flavine adenine dinucleotide | HMDB |
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Chemical Formula | C27H35N9O15P2 |
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Average Molecular Weight | 787.57 |
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Monoisotopic Molecular Weight | 787.1728 |
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IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid |
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Traditional Name | fadh(.) |
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CAS Registry Number | 1910-41-4 |
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SMILES | CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=C(N2)C(=O)NC(=O)N1 |
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InChI Identifier | InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 |
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InChI Key | YPZRHBJKEMOYQH-UYBVJOGSSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Flavin nucleotides |
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Sub Class | Not Available |
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Direct Parent | Flavin nucleotides |
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Alternative Parents | |
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Substituents | - Flavin nucleotide
- Purine ribonucleoside diphosphate
- Purine ribonucleoside monophosphate
- Flavin
- Pentose phosphate
- Pentose-5-phosphate
- Alkyldiarylamine
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Organic pyrophosphate
- Pentose monosaccharide
- Pteridine
- Monosaccharide phosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- Monoalkyl phosphate
- Pyrimidone
- Imidolactam
- Benzenoid
- Phosphoric acid ester
- Organic phosphoric acid derivative
- N-substituted imidazole
- Monosaccharide
- Pyrimidine
- Alkyl phosphate
- Azole
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Vinylogous amide
- Urea
- Lactam
- Secondary alcohol
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Polyol
- Primary amine
- Amine
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | -1.336 | Wikipedia |
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Predicted Properties | [] |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | FADH, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0g70-0024960400-5de09e4bdf0187b78529 | Spectrum | Predicted GC-MS | FADH, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | FADH, TMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000i-0001200900-b0740b3d33d50996ccde | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-000m-0105900000-3abff26d5bb35f8527b8 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-000i-0931700000-73f360589a13230eea7a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0932110400-58a2ec43460cf9df1c4d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0930000000-15d7e9b22a8286323cc5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0960000000-64746c5025e9c53c89b3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-1675510900-39158f1ef2e33daa689e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-4940100000-64cc07487da7b6c45ba2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7i-4900000000-4da9166c58a097f7d7ef | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0104000900-487b1a93da5295026592 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0964110400-9a24ca36f159cc16d182 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-0693100000-d2fe9957910ae7607fd3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000900-5c202a395443de89e132 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-005i-9611010700-e3e8cae89c8f03508db4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05r0-9735640500-89a663c6bc64f3d8f9f1 | Spectrum |
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