Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:19:26 UTC |
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Update Date | 2016-11-09 01:20:58 UTC |
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Accession Number | CHEM033642 |
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Identification |
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Common Name | Saponin D |
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Class | Small Molecule |
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Description | Saponin D is a constituent of Hovenia dulcis (raisin tree). |
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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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Convallasaponin a | HMDB |
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Chemical Formula | C48H78O17 |
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Average Molecular Mass | 927.123 g/mol |
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Monoisotopic Mass | 926.524 g/mol |
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CAS Registry Number | 79190-14-0 |
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IUPAC Name | 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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Traditional Name | 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol |
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SMILES | CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3 |
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InChI Key | FJESIUXDUUJRCG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid
- Naphthopyran
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- Ketal
- Pyran
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | splash10-02ai-3210309804-61360eeaf496cdee6378 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0089-6100609300-1a45ee7b3a90059f1b17 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02n9-6400809101-f2691b92baf43279a477 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02w9-9210013313-d6eb2c985f4addc6e75c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xs-0800329511-0c2cd0f611af39485db7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xr-4910106110-bbc03a91c098ebf9ea7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0100000229-db170fb37cb409e2a045 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0095-9600000382-5097ab2fabcb30a9fc83 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0adr-9100002810-199e6f6d4b538231e482 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03fs-0000101904-4a30010c1f5b4598b987 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00li-0200409502-f7b7d63f2faa8f036774 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-9300203011-c813ac13b43db87e7e64 | 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 | HMDB0040468 |
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FooDB ID | FDB020222 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00010884 |
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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 | 9963072 |
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ChEBI ID | 172857 |
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PubChem Compound ID | 11788398 |
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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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