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 17:50:38 UTC |
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Update Date | 2022-03-07 02:53:23 UTC |
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HMDB ID | HMDB0032587 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pteroside Z |
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Description | Pteroside Z belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on Pteroside Z. |
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Structure | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H30O7 |
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Average Molecular Weight | 394.4587 |
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Monoisotopic Molecular Weight | 394.199153314 |
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IUPAC Name | 2,2,5,7-tetramethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one |
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Traditional Name | 2,2,5,7-tetramethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one |
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CAS Registry Number | 35943-37-4 |
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SMILES | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3 |
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InChI Key | QFXWNTWJLHHEKX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Indanone
- O-glycosyl compound
- Indane
- Aryl ketone
- Aryl alkyl ketone
- Benzenoid
- Oxane
- Monosaccharide
- Secondary alcohol
- Ketone
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 86 - 89 °C | 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 Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Pteroside Z,1TMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O | 3091.3 | Semi standard non polar | 33892256 | Pteroside Z,1TMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O | 3074.4 | Semi standard non polar | 33892256 | Pteroside Z,1TMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O | 3049.8 | Semi standard non polar | 33892256 | Pteroside Z,1TMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C | 3061.3 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O | 3043.3 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O | 3013.8 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C | 3034.6 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3002.0 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #5 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3010.4 | Semi standard non polar | 33892256 | Pteroside Z,2TMS,isomer #6 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3020.3 | Semi standard non polar | 33892256 | Pteroside Z,3TMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O | 3007.6 | Semi standard non polar | 33892256 | Pteroside Z,3TMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C | 3025.1 | Semi standard non polar | 33892256 | Pteroside Z,3TMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3014.2 | Semi standard non polar | 33892256 | Pteroside Z,3TMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 2985.1 | Semi standard non polar | 33892256 | Pteroside Z,4TMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C | 3027.3 | Semi standard non polar | 33892256 | Pteroside Z,1TBDMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O | 3316.2 | Semi standard non polar | 33892256 | Pteroside Z,1TBDMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3321.2 | Semi standard non polar | 33892256 | Pteroside Z,1TBDMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 3292.8 | Semi standard non polar | 33892256 | Pteroside Z,1TBDMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 3302.1 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O | 3507.9 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O | 3479.0 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C | 3503.4 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3476.7 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #5 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3491.6 | Semi standard non polar | 33892256 | Pteroside Z,2TBDMS,isomer #6 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3494.6 | Semi standard non polar | 33892256 | Pteroside Z,3TBDMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O | 3695.1 | Semi standard non polar | 33892256 | Pteroside Z,3TBDMS,isomer #2 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C | 3713.5 | Semi standard non polar | 33892256 | Pteroside Z,3TBDMS,isomer #3 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3704.1 | Semi standard non polar | 33892256 | Pteroside Z,3TBDMS,isomer #4 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3686.2 | Semi standard non polar | 33892256 | Pteroside Z,4TBDMS,isomer #1 | CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C | 3926.9 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Pteroside Z GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c29-9426000000-1c5246b2eee9e77abf59 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pteroside Z GC-MS (4 TMS) - 70eV, Positive | splash10-014i-1131129000-cc6ff1f959110d419d1a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pteroside Z GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Positive-QTOF | splash10-002b-0139000000-d1ca2d41dde2aace90c4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Positive-QTOF | splash10-015a-1592000000-65831401403b57179cc2 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Positive-QTOF | splash10-014j-8982000000-182d48176917ef5b1617 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Negative-QTOF | splash10-0006-1349000000-76f53e549724c110036c | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Negative-QTOF | splash10-03fu-5943000000-38a898d5fcbfb7e8ec15 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Negative-QTOF | splash10-052f-9330000000-7c25f0705b612641a3fa | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Positive-QTOF | splash10-014j-0289000000-99668b5319912102a487 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Positive-QTOF | splash10-014i-0690000000-736de5f2714590c63ea3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Positive-QTOF | splash10-0292-1890000000-1df22000bf0a50e90a82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Negative-QTOF | splash10-0006-0029000000-9c45b4d949a7d0577663 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Negative-QTOF | splash10-0f8c-5292000000-664894ff32fdb353eec6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Negative-QTOF | splash10-06r5-9742000000-fabf03ab7fafa2333fcd | 2021-09-23 | Wishart Lab | View Spectrum |
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