Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:26:46 UTC |
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Update Date | 2016-11-09 01:21:00 UTC |
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Accession Number | CHEM033806 |
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Identification |
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Common Name | Mabioside C |
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Class | Small Molecule |
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Description | Constituent of Colubrina elliptica (mabi). Mabioside C is found in beverages. |
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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 | C42H64O14 |
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Average Molecular Mass | 792.949 g/mol |
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Monoisotopic Mass | 792.430 g/mol |
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CAS Registry Number | 156980-54-0 |
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IUPAC Name | (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione |
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Traditional Name | (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione |
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SMILES | [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C |
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InChI Identifier | InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,23+,24+,25?,26?,27-,29-,30+,31+,32-,33+,34+,36+,37-,40-,41+,42-/m0/s1 |
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InChI Key | MRRXLUATSGZGMZ-BDLJIMIMSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Terpene glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpene lactone
- Diterpenoid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- 2-furanone
- Dicarboxylic acid or derivatives
- Oxane
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00n4-0000901700-4bf4dbb51a5d866e64da | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-1101901000-8c22e96c4dac73cc9989 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05pc-3211900000-6d39beec3d98d380da2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000w-2210601900-b9430e8fe27ea1c1acaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001s-2501900200-c43d988312ca6ac5ceef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001r-1101900000-f3d42ba5824362801292 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000902300-f87b9b75e38f316d87a3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014s-0907603200-d41036fbe68d1d413eec | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9627303000-6960b9adb3c7744911d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000100900-07c81a20a76d8f84143f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000w-5210218900-ef83bf7e5a54d31667e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000252200-50b9a5a6262213a7b361 | 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 | HMDB0040653 |
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FooDB ID | FDB020448 |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 131752887 |
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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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