| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 03:53:21 UTC |
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| Update Date | 2016-11-09 01:20:50 UTC |
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| Accession Number | CHEM033040 |
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| Identification |
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| Common Name | Castalin |
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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 | Not Available |
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| Chemical Formula | C27H20O18 |
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| Average Molecular Mass | 632.439 g/mol |
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| Monoisotopic Mass | 632.065 g/mol |
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| CAS Registry Number | 19086-75-0 |
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| IUPAC Name | (1R,2R,24S,25S,29S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione |
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| Traditional Name | (1R,2R,24S,25S,29S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione |
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| SMILES | [H][C@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@@]([H])(CO)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m0/s1 |
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| InChI Key | PPUHUWSVCUJGTD-QWVITOFASA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | splash10-001i-0000009000-05363fd6437f11a14f36 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-015a-2000049000-929818df4948fdd4bf01 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0597-9002421000-776146555e43b040777e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000019000-32d329a8dcdb4edf8596 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1000059000-e8e82efa161d2cacd0c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05dl-9100030000-31de2b03ce8e9cd6aea6 | 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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