Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:05 UTC |
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Update date | 2019-11-26 03:19:04 UTC |
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Primary ID | FDB020531 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (-)-Gossypol |
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Description | (-)-Gossypol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (-)-gossypol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on (-)-Gossypol. |
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CAS Number | 90141-22-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C30H30O8 |
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IUPAC name | 7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde |
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InChI Identifier | InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 |
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InChI Key | QBKSWRVVCFFDOT-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C |
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Average Molecular Weight | 518.5544 |
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Monoisotopic Molecular Weight | 518.194067936 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cadinane sesquiterpenoid
- Sesquiterpenoid
- 2-naphthol
- 1-naphthol
- Naphthalene
- Aryl-aldehyde
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Vinylogous acid
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Gossypol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-0000690000-9df7326dd4ce60b1088c | Spectrum | Predicted GC-MS | Gossypol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-0000019000-f115e0a1dfade9af2f9b | Spectrum | Predicted GC-MS | Gossypol, TMS_4_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gossypol, TMS_5_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gossypol, TMS_5_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Gossypol, "(-)-Gossypol,4TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000190000-afd3b7806ba77c385fc9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-1030970000-364f0989158c0f867591 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-5030940000-cb58d99e7632b192bd4d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-55621847e31c93e5127f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-0070390000-dda96ff17c65a2928ec9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-1390300000-346fa91db1c09ffd5bec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-fb746155c08fc8620398 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-0000950000-e97a10851934b81a7505 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-5335728bfd7010097935 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000090000-4887f71c2e78af699141 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000390000-01a16a8a515827651a3e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0002910000-b9dfdfbb4b3c355cb8f0 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3383 |
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ChEMBL ID | CHEMBL51483 |
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KEGG Compound ID | C07667 |
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Pubchem Compound ID | 3503 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40723 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGS60-C:MTJ55-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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