Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:59:11 UTC |
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Update Date | 2016-11-09 01:19:06 UTC |
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Accession Number | CHEM030559 |
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Identification |
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Common Name | Gibberellin A38 glucosyl ester |
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Class | Small Molecule |
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Description | Not Available |
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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 | Value | Source |
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(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1,.0,.0,]octadecane-9-carboxylic acid | Generator | (2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid | Generator |
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Chemical Formula | C26H36O11 |
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Average Molecular Mass | 524.563 g/mol |
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Monoisotopic Mass | 524.226 g/mol |
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CAS Registry Number | 36702-73-5 |
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IUPAC Name | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate |
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Traditional Name | (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate |
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SMILES | [H][C@]12CC[C@@]3(O)C[C@@]1(CC3=C)[C@]([H])(C(=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@]1([H])[C@]22CC[C@@]([H])(O)[C@]1(C)C(=O)OC2 |
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InChI Identifier | InChI=1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m0/s1 |
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InChI Key | DDEBJBVQDFATPL-SAYSAXKISA-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
- Diterpenoid
- Diterpene lactone
- 20-norgibberellane diterpenoid
- Gibberellin
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Hexose monosaccharide
- Delta_valerolactone
- Delta valerolactone
- Fatty acyl
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | splash10-06tb-0209140000-5ccae0da672abef1f873 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0309110000-29e3b98efa63175c86c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2429000000-4e68ed9a80881e42b0e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01vo-0109250000-7cdd556cee7deb4d4a02 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-2309110000-b81d07baff54352bbfc2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-7209000000-1d1112a28c286c0155c1 | 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 | Not Available |
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FooDB ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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