Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:02:25 UTC |
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Update Date | 2022-03-07 02:56:36 UTC |
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HMDB ID | HMDB0040491 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pseudoginsenoside RT3 |
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Description | trans-3-Feruloylcorosolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. trans-3-Feruloylcorosolic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 |
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Synonyms | Value | Source |
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trans-3-Feruloylcorosolate | Generator |
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Chemical Formula | C41H70O13 |
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Average Molecular Weight | 770.9867 |
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Monoisotopic Molecular Weight | 770.481642326 |
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IUPAC Name | 2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | 2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | 98474-75-0 |
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SMILES | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O |
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InChI Identifier | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 |
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InChI Key | QIVXKAIEVIJKLD-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
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Styrene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Alkyl aryl ether
- Phenol
- Benzenoid
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Cyclic alcohol
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 IndicesUnderivatized |
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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 - Pseudoginsenoside RT3 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudoginsenoside RT3 GC-MS (TBDMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | 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 - Pseudoginsenoside RT3 10V, Positive-QTOF | splash10-0fkl-0100269800-1a575200f3f0f61b43e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 20V, Positive-QTOF | splash10-00bc-1200957100-3baa48075b14f80b328c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 40V, Positive-QTOF | splash10-004i-2200912100-a4d794fad73de247f102 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 10V, Negative-QTOF | splash10-0gbi-0200049800-7649e7289d296bb32be3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 20V, Negative-QTOF | splash10-05n0-1400459200-381d7e036331f83eb688 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 40V, Negative-QTOF | splash10-062c-5300932000-84595bdf7b9c0300836c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 10V, Positive-QTOF | splash10-00dl-0100291200-e73c9ff54afeb6dc1736 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 20V, Positive-QTOF | splash10-006x-1401936400-8769f19dd7177c50a7d6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 40V, Positive-QTOF | splash10-00l5-9501201000-262b3fc4f2c491bc2f2b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 10V, Negative-QTOF | splash10-014i-0000001900-07bd9fc2f3d820cec1a8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 20V, Negative-QTOF | splash10-05mk-4100009500-e70cfad27067350ab8bf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudoginsenoside RT3 40V, Negative-QTOF | splash10-0a4i-9200014400-1adc90103d6c72804556 | 2021-09-24 | Wishart Lab | View Spectrum |
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