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 19:32:01 UTC |
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Update Date | 2022-03-07 02:54:11 UTC |
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HMDB ID | HMDB0034641 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Phytolaccoside D |
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Description | Phytolaccoside D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Phytolaccoside D. |
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Structure | COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) |
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Synonyms | Value | Source |
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10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | HMDB |
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Chemical Formula | C42H66O15 |
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Average Molecular Weight | 810.9644 |
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Monoisotopic Molecular Weight | 810.440171442 |
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IUPAC Name | 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 65931-92-2 |
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SMILES | COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O |
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InChI Identifier | InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) |
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InChI Key | NMDFCFOQBAHNPV-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
- Steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Oxane
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 220 - 222 °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 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 - Phytolaccoside D GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phytolaccoside D GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-19 | 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 - Phytolaccoside D 10V, Positive-QTOF | splash10-00l5-0100749820-ee2185ee057531e38009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 20V, Positive-QTOF | splash10-00l2-0200956100-047d38c6b4ea80026f33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 40V, Positive-QTOF | splash10-0159-0400973200-fd19a85f65db105254c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 10V, Negative-QTOF | splash10-05r4-4630457950-fcab175ae965fac42322 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 20V, Negative-QTOF | splash10-016s-2900767200-5410ea9038e877e943b5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 40V, Negative-QTOF | splash10-014i-9800681000-8a617a4460b3e7c6a11e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 10V, Positive-QTOF | splash10-03di-0000910670-e3aa4725a27b03079397 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 20V, Positive-QTOF | splash10-0w2a-0101900010-7f43cd5ef096dd7d7dba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 40V, Positive-QTOF | splash10-03e9-2944740120-71a1bd9068c046d843df | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 10V, Negative-QTOF | splash10-0a4i-0000000290-b3a1bd18657cfbadd87b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 20V, Negative-QTOF | splash10-0a4i-9600204850-a65e082bc42e4bf378ee | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phytolaccoside D 40V, Negative-QTOF | splash10-0a4l-9500022150-fa5fcdc54c1c4fb70dfc | 2021-09-25 | Wishart Lab | View Spectrum |
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