Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:11:23 UTC |
---|
Update date | 2018-05-29 01:13:43 UTC |
---|
Primary ID | FDB014646 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Melledonal C |
---|
Description | Melledonal C belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Melledonal C. |
---|
CAS Number | 117458-35-2 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C24H29ClO8 |
---|
IUPAC name | 3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
---|
InChI Identifier | InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3 |
---|
InChI Key | RCBZBPPFXBBNCD-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=C1 |
---|
Average Molecular Weight | 480.935 |
---|
Monoisotopic Molecular Weight | 480.155095611 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Melleolides and analogues |
---|
Alternative Parents | |
---|
Substituents | - Melleolide-skeleton
- P-methoxybenzoic acid or derivatives
- O-hydroxybenzoic acid ester
- Salicylic acid or derivatives
- Benzoate ester
- 3-halobenzoic acid or derivatives
- Methoxyphenol
- Halobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Methoxybenzene
- M-cresol
- Anisole
- 4-chlorophenol
- 4-halophenol
- Phenoxy compound
- Phenol ether
- Chlorobenzene
- Halobenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Toluene
- Phenol
- Benzenoid
- Aryl chloride
- Monocyclic benzene moiety
- Aryl halide
- Vinylogous acid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Cyclobutanol
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aldehyde
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Process | Naturally occurring process: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Melledonal C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zi9-9870200000-37509e74f42ba6d361aa | Spectrum | Predicted GC-MS | Melledonal C, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-0019003000-0136db6a0542b42dd620 | Spectrum | Predicted GC-MS | Melledonal C, 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 | splash10-01ot-0120900000-295df9ac3a31e926d4b0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0661900000-b8eff76d9a2cf4280eb3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-1940100000-7b2859de7c97687a4d59 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0120900000-f03b172bb9fcc44cf5e9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03k9-0660900000-eea9210f36ff0efddedd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-1930000000-78d3ce3189a63d7fcc94 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ot-0150900000-5430693bd514094220b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0951600000-97d9fe0087de5bdb4f3f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004j-1950200000-ba6860ad0ab45d201a0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-64e423a0b7e1600047bf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00c0-0650900000-e5575bd3e9669abf7d5b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0561-9710200000-0541638817d3d8c6c7c2 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 189493 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB35866 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JTF09-D:JTG59-X |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00021465 |
---|
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 |
---|
|
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 | |
---|