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 17:30:22 UTC |
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Update Date | 2022-03-07 02:52:09 UTC |
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HMDB ID | HMDB0029431 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside |
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Description | (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside, also known as 1,2-naphthalenedicarboxylic acid, 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 (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C52H88O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h21-49,53-65H,7-20H2,1-6H3 |
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Synonyms | Value | Source |
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1,2-Naphthalenedicarboxylic acid | HMDB | Naphthalene-1,2-dicarboxylic acid | HMDB |
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Chemical Formula | C52H88O23 |
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Average Molecular Weight | 1081.2413 |
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Monoisotopic Molecular Weight | 1080.571639122 |
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IUPAC Name | 2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 74971-02-1 |
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SMILES | COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C52H88O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h21-49,53-65H,7-20H2,1-6H3 |
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InChI Key | RMIGIJOANVYVOV-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
- Diterpene glycoside
- Furostane-skeleton
- Oligosaccharide
- Diterpenoid
- Terpene glycoside
- Fatty acyl glycoside
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Fatty acyl
- Oxane
- Tetrahydrofuran
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Polyol
- Organooxygen compound
- Primary alcohol
- 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 | |
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Role | |
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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 Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 10V, Positive-QTOF | splash10-03xr-4100123309-50ec4b38a2e32c6cb818 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 20V, Positive-QTOF | splash10-02ml-0220333906-6590b283bd1ac77bbb0e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 40V, Positive-QTOF | splash10-03k9-3212323902-0120fc41ad399e9bf4a1 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 10V, Negative-QTOF | splash10-03di-9600012145-44fb5d569d8205e4d85d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 20V, Negative-QTOF | splash10-03di-5900013113-a23bb921946dbcdab072 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 40V, Negative-QTOF | splash10-0c00-6900003200-38b1ba6be4b38b4a2134 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 10V, Positive-QTOF | splash10-001i-9000000104-e05eeed54570da963d6e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 20V, Positive-QTOF | splash10-000x-9200120807-5dc1b0d6a7e5973b1c2c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 40V, Positive-QTOF | splash10-0a4m-9001001704-a28e98aa13869f0a245b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 10V, Negative-QTOF | splash10-004i-9200000001-d4890f20e44d5f0d51ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 20V, Negative-QTOF | splash10-0a6u-9000000001-f7e659a2876d5974a411 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside 40V, Negative-QTOF | splash10-052f-9000000202-e72290e3c9055ea16146 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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