Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:34:24 UTC |
---|
Update Date | 2022-03-07 02:52:24 UTC |
---|
HMDB ID | HMDB0030046 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Asparagoside A |
---|
Description | Asparagoside A 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 very few articles have been published on Asparagoside A. |
---|
Structure | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside | ChEBI | (25S)-5b-Spirostan-3b-ol 3-O-b-D-glucoside | Generator | (25S)-5Β-spirostan-3β-ol 3-O-β-D-glucoside | Generator | (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D- glucoside | HMDB | (25S)-5beta-Spirostan-3beta-yl beta-D-glucopyranoside | HMDB | (25S)-5beta-Spirostan-3beta-yl beta-D-glucoside | HMDB | 25S-5-beta-SPIROSTAN-3-beta-ol-3-O-bet | HMDB | Sarsasaponin monoglucoside | HMDB |
|
---|
Chemical Formula | C33H54O8 |
---|
Average Molecular Weight | 578.7771 |
---|
Monoisotopic Molecular Weight | 578.381868704 |
---|
IUPAC Name | 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol |
---|
Traditional Name | 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxane-3,4,5-triol |
---|
CAS Registry Number | 14835-43-9 |
---|
SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 |
---|
InChI Identifier | InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3 |
---|
InChI Key | ZNEIIZNXGCIAAL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal saponins |
---|
Alternative Parents | |
---|
Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 245 - 247 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Asparagoside A,1TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4513.2 | Semi standard non polar | 33892256 | Asparagoside A,1TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4508.0 | Semi standard non polar | 33892256 | Asparagoside A,1TMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4485.8 | Semi standard non polar | 33892256 | Asparagoside A,1TMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4489.0 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4442.6 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4415.6 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4437.4 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4393.7 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #5 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4406.8 | Semi standard non polar | 33892256 | Asparagoside A,2TMS,isomer #6 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4401.6 | Semi standard non polar | 33892256 | Asparagoside A,3TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4350.7 | Semi standard non polar | 33892256 | Asparagoside A,3TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4348.3 | Semi standard non polar | 33892256 | Asparagoside A,3TMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4338.5 | Semi standard non polar | 33892256 | Asparagoside A,3TMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4348.5 | Semi standard non polar | 33892256 | Asparagoside A,4TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4298.5 | Semi standard non polar | 33892256 | Asparagoside A,1TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4736.9 | Semi standard non polar | 33892256 | Asparagoside A,1TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4726.6 | Semi standard non polar | 33892256 | Asparagoside A,1TBDMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4702.4 | Semi standard non polar | 33892256 | Asparagoside A,1TBDMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4706.1 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C | 4874.4 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4860.0 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4868.8 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C | 4823.4 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #5 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4838.3 | Semi standard non polar | 33892256 | Asparagoside A,2TBDMS,isomer #6 | CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C | 4836.7 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fs-8503390000-3fd83c323e01bd6692c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (1 TMS) - 70eV, Positive | splash10-0079-5524119000-891ad27279702aeb603d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS ("Asparagoside A,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TMS_4_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Asparagoside A GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-10-15 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 10V, Negative-QTOF | splash10-016r-6202690000-84b1bbf06c749a058cff | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 20V, Negative-QTOF | splash10-014i-3308930000-a29fed859409d912068b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 40V, Negative-QTOF | splash10-014i-8109200000-479dd792b5550d0ec1a7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 10V, Negative-QTOF | splash10-004i-0000090000-cca51fe4a244f71f5fc3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 20V, Negative-QTOF | splash10-00or-6100590000-90716f163210bf55de11 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 40V, Negative-QTOF | splash10-0a4i-9001110000-2d4391938fc2a086ad14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 10V, Positive-QTOF | splash10-02vj-4005970000-f013c835ab9c506462a2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 20V, Positive-QTOF | splash10-016s-5298710000-4c711034e94f8e5aa0b6 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 40V, Positive-QTOF | splash10-014i-9226100000-088f8bc72eeaedbf8139 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 10V, Positive-QTOF | splash10-004i-0000190000-84e62b55964d81bf1239 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 20V, Positive-QTOF | splash10-05p2-0234940000-c1b0f64310cedac30813 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Asparagoside A 40V, Positive-QTOF | splash10-056r-3111910000-8ef5177445406599f008 | 2021-09-23 | Wishart Lab | View Spectrum |
|
---|