| Record Information |
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| Version | 5.0 |
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| Status | Expected but not Quantified |
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| Creation Date | 2012-09-11 21:18:06 UTC |
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| Update Date | 2022-03-07 02:54:50 UTC |
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| HMDB ID | HMDB0036246 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Schidigerasaponin D1 |
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| Description | Schidigerasaponin D1 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Schidigerasaponin D1. |
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| Structure | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-36(53)34(51)32(49)28(15-45)57-40)37(33(50)29(16-46)58-41)59-39-35(52)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C44H72O17 |
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| Average Molecular Weight | 873.0323 |
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| Monoisotopic Molecular Weight | 872.476950878 |
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| IUPAC Name | 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| CAS Registry Number | 266997-53-9 |
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| SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 |
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| InChI Identifier | InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-36(53)34(51)32(49)28(15-45)57-40)37(33(50)29(16-46)58-41)59-39-35(52)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 |
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| InChI Key | ZAZNQYAHJWQLHA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroidal glycosides |
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| Direct Parent | Steroidal saponins |
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| Alternative Parents | |
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| Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- Oligosaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- 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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| Ontology |
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| Physiological effect | Not Available |
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| Disposition | |
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| Process | Not Available |
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| Role | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Molecular Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Experimental Chromatographic Properties | Not Available |
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| Predicted Molecular Properties | |
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| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022. | 4.96 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 14.9957 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 4.08 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 177.6 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 3630.8 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 149.1 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 212.8 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 191.4 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 267.9 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 494.1 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 669.4 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 517.4 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1090.9 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 633.8 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1731.8 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 423.1 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 450.0 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 263.1 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 288.0 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 72.3 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized |
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| MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 10V, Positive-QTOF | splash10-07i7-4204644960-ec68d6eb2054d8f43e2c | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 20V, Positive-QTOF | splash10-00or-2233692400-8e30805611bc4f07a4e2 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 40V, Positive-QTOF | splash10-02vi-6214491110-5187407e15cc92570177 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 10V, Negative-QTOF | splash10-014i-9701504780-9dafaa656b9af7054458 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 20V, Negative-QTOF | splash10-014i-1901523420-1ac8d7f2e04f6bd484aa | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 40V, Negative-QTOF | splash10-016s-7901311000-81a010831c4dda31233f | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 10V, Positive-QTOF | splash10-00di-0000000290-ab5fac6ac0afd4567887 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 20V, Positive-QTOF | splash10-00fv-0312140970-9189256d03b31434fc6e | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 40V, Positive-QTOF | splash10-0597-8122123900-572610f29105b547c312 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 10V, Negative-QTOF | splash10-00di-0000000190-347d9f00de984c4c1b24 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 20V, Negative-QTOF | splash10-05tb-6100200950-f47a4fa5ed0b2db8ad38 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Schidigerasaponin D1 40V, Negative-QTOF | splash10-0a4l-9100042610-bf89b734fb5eb5be2aa7 | 2021-09-25 | Wishart Lab | View Spectrum |
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