Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:11:40 UTC |
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Update Date | 2016-11-09 01:18:19 UTC |
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Accession Number | CHEM026718 |
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Identification |
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Common Name | Castacrenin G |
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Class | Small Molecule |
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Description | Constituent of the wood of Castanea crenata (Japanese chestnut). Castacrenin G is found in nuts. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C54H28O32 |
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Average Molecular Mass | 1188.781 g/mol |
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Monoisotopic Mass | 1188.056 g/mol |
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CAS Registry Number | 200435-38-7 |
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IUPAC Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone |
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Traditional Name | 7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3³⁴,⁵⁴.2⁴¹,⁴⁴.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵⁷.0³⁷,⁵³.0³⁹,⁵².0⁴²,⁵¹.0⁴³,⁴⁸.0³⁷,⁶⁰]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34,39,41,43(48),44,46,51-nonadecaen-4,17,22,36,50,56,59,61-octone |
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SMILES | OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 |
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InChI Identifier | InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77)50(75)82-42(21)39(70)43(25)86-54(26,27)46(71)37(24)68/h1-4,14,26-27,40,44-45,55-70H,5H2 |
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InChI Key | IVKFUZPXWZMSIV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxocins |
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Sub Class | Not Available |
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Direct Parent | Oxocins |
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Alternative Parents | |
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Substituents | - Oxocin
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fe0-0906000020-9ccdd0f7e350de583458 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0924000000-a76dd667f7f84321039b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004j-3095003340-3030a52bc0dff7139edd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000l-0900000000-bd66b284a1abecf781b9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1900000010-561aad4881cbfd3b8850 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00tf-1930000020-442f9f4cea1635b6eb40 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-ed2f1329b31fed7131a5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-93483dba0fc81bb95b94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-5900000000-38ecf9a5bd50cef908c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-0b09c4bc736def01e10d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0900000000-f16d8128e4b421dea186 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kci-0900000000-8fa96800654bbcc682fc | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0031895 |
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FooDB ID | FDB008580 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 17300578 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 22834921 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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