Record Information |
---|
Version | 1.0 |
---|
Creation date | 2015-05-07 18:35:30 UTC |
---|
Update date | 2019-11-26 03:21:35 UTC |
---|
Primary ID | FDB030084 |
---|
Secondary Accession Numbers | |
---|
Chemical Information |
---|
FooDB Name | (-)-sativan |
---|
Description | Sativan, also known as sativin or (-)-sativan, is a member of the class of compounds known as 4'-o-methylated isoflavonoids. 4'-o-methylated isoflavonoids are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Sativan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sativan can be found in pulses, which makes sativan a potential biomarker for the consumption of this food product. |
---|
CAS Number | 41743-86-6 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C17H18O4 |
---|
IUPAC name | 3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol |
---|
InChI Identifier | InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 |
---|
InChI Key | TUXCLJQCYVCGDW-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC1=CC(OC)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2 |
---|
Average Molecular Weight | 286.3224 |
---|
Monoisotopic Molecular Weight | 286.120509064 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | O-methylated isoflavonoids |
---|
Direct Parent | 4'-O-methylated isoflavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2p-methoxyisoflavonoid-skeleton
- 4p-methoxyisoflavonoid
- Hydroxyisoflavonoid
- Isoflavanol
- Isoflavan
- Chromane
- Benzopyran
- M-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Oxacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Sativan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kmr-0490000000-6b04e8d084537d989653 | Spectrum | Predicted GC-MS | Sativan, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-3539000000-b1ea81d564557fa1a5e5 | Spectrum | Predicted GC-MS | Sativan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-0790000000-b7ab2d4a8dde58970e46 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0950000000-bc22f47561d65f8a4744 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-2920000000-0cadcfa4b764b4a16ae8 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0390000000-4e24e908ea01c0359c7d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0690000000-0e475e25503c9eb8fb18 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05g0-3950000000-6b150d88620333f6ef7d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-03e53c541e9b60a095ae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0290000000-dbae0c5223648a9fb628 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-2690000000-152d36a273dad8e6e908 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0980000000-2c817385f79fb460e783 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0970000000-97d2a52de0e8782853fc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kmr-0910000000-f63d928bc349749930a0 | 2021-09-23 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
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 |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
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 | |
---|