Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:58:02 UTC |
---|
Update Date | 2022-03-07 02:56:57 UTC |
---|
HMDB ID | HMDB0041297 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Moracin L |
---|
Description | Moracin L belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin L has been detected, but not quantified in, fruits and mulberries (Morus). This could make moracin L a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Moracin L. |
---|
Structure | CC1=CCC2=C3OC(=CC3=CC(O)=C2OC1)C1=CC(O)=CC(O)=C1 InChI=1S/C19H16O5/c1-10-2-3-15-18-12(6-16(22)19(15)23-9-10)7-17(24-18)11-4-13(20)8-14(21)5-11/h2,4-8,20-22H,3,9H2,1H3 |
---|
Synonyms | Value | Source |
---|
Zinc carbonic acid | HMDB |
|
---|
Chemical Formula | C19H16O5 |
---|
Average Molecular Weight | 324.3273 |
---|
Monoisotopic Molecular Weight | 324.099773622 |
---|
IUPAC Name | 5-{8-hydroxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1,4,6,8,12-pentaen-4-yl}benzene-1,3-diol |
---|
Traditional Name | 5-{8-hydroxy-12-methyl-3,10-dioxatricyclo[7.5.0.0²,⁶]tetradeca-1,4,6,8,12-pentaen-4-yl}benzene-1,3-diol |
---|
CAS Registry Number | 73338-91-7 |
---|
SMILES | CC1=CCC2=C3OC(=CC3=CC(O)=C2OC1)C1=CC(O)=CC(O)=C1 |
---|
InChI Identifier | InChI=1S/C19H16O5/c1-10-2-3-15-18-12(6-16(22)19(15)23-9-10)7-17(24-18)11-4-13(20)8-14(21)5-11/h2,4-8,20-22H,3,9H2,1H3 |
---|
InChI Key | FQHZBTIVEUAARU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | 2-arylbenzofuran flavonoids |
---|
Sub Class | Not Available |
---|
Direct Parent | 2-arylbenzofuran flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2-arylbenzofuran flavonoid
- 7-prenylated 2-arybenzofuran
- 2-phenylbenzofuran
- Phenylbenzofuran
- Benzoxepine
- Benzofuran
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Moracin L,1TMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O)=C2)=C1 | 3289.9 | Semi standard non polar | 33892256 | Moracin L,1TMS,isomer #2 | CC1=CCC2=C(OC1)C(O)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C1 | 3310.9 | Semi standard non polar | 33892256 | Moracin L,2TMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C1 | 3218.7 | Semi standard non polar | 33892256 | Moracin L,2TMS,isomer #2 | CC1=CCC2=C(OC1)C(O)=CC1=C2OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C1 | 3345.1 | Semi standard non polar | 33892256 | Moracin L,3TMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C1 | 3282.5 | Semi standard non polar | 33892256 | Moracin L,1TBDMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O)=C2)=C1 | 3597.2 | Semi standard non polar | 33892256 | Moracin L,1TBDMS,isomer #2 | CC1=CCC2=C(OC1)C(O)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1 | 3595.4 | Semi standard non polar | 33892256 | Moracin L,2TBDMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1 | 3726.3 | Semi standard non polar | 33892256 | Moracin L,2TBDMS,isomer #2 | CC1=CCC2=C(OC1)C(O)=CC1=C2OC(C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1 | 3821.5 | Semi standard non polar | 33892256 | Moracin L,3TBDMS,isomer #1 | CC1=CCC2=C(OC1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1 | 3891.3 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Moracin L GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aba-1869000000-4a4722e8002ea5025d89 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin L GC-MS (3 TMS) - 70eV, Positive | splash10-00or-4014890000-db24f2ee059f88e1c10b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Moracin L GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 10V, Positive-QTOF | splash10-004i-0009000000-837ef1b75590cf93b410 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 20V, Positive-QTOF | splash10-004i-0039000000-47bfffd7d031b860a94a | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 40V, Positive-QTOF | splash10-0gb9-9381000000-e6c35a067b36791e0057 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 10V, Negative-QTOF | splash10-00di-0009000000-30b426b84d3a24a82c38 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 20V, Negative-QTOF | splash10-00di-0029000000-85baebd8e371150b5dfc | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 40V, Negative-QTOF | splash10-0a4i-1190000000-298a21845c9f2fe73ff7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 10V, Negative-QTOF | splash10-00di-0009000000-b813469f83907fb8c81a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 20V, Negative-QTOF | splash10-00di-0019000000-fc979e2182669fcf3921 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 40V, Negative-QTOF | splash10-0a4i-0292000000-b25f495459ec30c4f264 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 10V, Positive-QTOF | splash10-004i-0009000000-dc22b0ed525b8e9546c4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 20V, Positive-QTOF | splash10-004i-0049000000-0b2dc99113e8a5f8d20e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Moracin L 40V, Positive-QTOF | splash10-000i-0191000000-5054e7d5b646524e20c5 | 2021-09-25 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB021214 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 30777551 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Smithsonite |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 118726654 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 175137 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|